FTIR, FT-Raman and density functional theory (DFT) studies of 2,5-diphenyl furan (DPF) has been c... more FTIR, FT-Raman and density functional theory (DFT) studies of 2,5-diphenyl furan (DPF) has been carried out to interpret the molecular structure, vibrational frequencies and its intensities. From the estimation, we obtained the HOMO-LUMO energy gap as 2.7113 eV, which is clearly significant the charge transfer occurs within the molecule. The intramolecular interaction and delocalization of the charges has been studied using NBO analysis. In addition, molecular electrostatic potential (MEP) calculations were also performed. The hydrogen bond interactions and binding energy of 2,5-diphenyl furan were estimated using molecular docking studies. The docking investigation was carried out to confirm the repressive nature of title molecule against SARS-CoV-2 main protease (Mpro) proteins.
Journal of Computational Biophysics and Chemistry, 2022
Coumarin derivatives are broadly used as anti-inflammatory, antioxidants, anticancer, and antivir... more Coumarin derivatives are broadly used as anti-inflammatory, antioxidants, anticancer, and antiviral drugs in recent years. In particular, hydroxy coumarins have great importance because of their various biological and pharmacological purposes. The quantum chemical studies of 4,7-dihydroxycoumarin (DHC) have been performed using the cc-pVTZ level of basis set. The DHC molecular structure has been optimized and the computed frequency assignments have been correlated well with the experimental results. The experimental [Formula: see text]C NMR shifts of DHC have been compared with the computed [Formula: see text]C NMR in the dimethyl sulfoxide (DMSO) solution using the Gauge-invariant atomic orbital (GIAO) method. The electron delocalization within the DHC is shown by highest occupied molecular orbitals (HOMO)-lowest unoccupied molecular orbitals (LUMO) energy analysis, and the resulting small energy gap value reveal the molecule’s bioactive characteristics. The natural bond orbital (N...
The density functional theory DFT-B3LYP strategy is promising technique for investigating the mol... more The density functional theory DFT-B3LYP strategy is promising technique for investigating the molecular structure, wavenumber assignments and several structural properties. The compounds with piperidine ring were valuable substrates in the development of drugs. Therefore, this work was carried out for 1-aminohomopiperidine (1AHP) with B3LYP/6-311++G(d,p) calculations. Broad frequency analyses, molecular stability interactions and charge exchanges of the molecule have been detailed by natural bond orbital (NBO) analysis. Frontier molecular orbital analysis and the UV absorption have been studied by using DFT method. Furthermore, the molecular docking results exposed that the title molecule has a good binding affinity to the active sites interaction with ERα (estrogen receptor alpha) and used as a potential agent of breast cancer efficacy.
The FTIR and FT-Raman vibrational spectra of 4-fluoro-3-methylphenol (FMP) have been recorded in ... more The FTIR and FT-Raman vibrational spectra of 4-fluoro-3-methylphenol (FMP) have been recorded in the regions 4000-400 cm-1 and 4000-50 cm-1, respectively. The complete vibrational fundamental modes of the compound using the experimental FTIR and FT-Raman data have been analyzed on the basis of peak positions, relative intensities and quantum chemical studies. In the calculations performed to determine the optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, ab initio Hartree-Fock (HF) and Density functional theory (DFT/B3LYP) methods with 6-311++G(d,p) basis sets were used. The difference between the observed and scaled wavenumber values of most of the vibrational modes is very small. The normal modes are assigned with the help of total energy distribution (TED) analysis. Non-linear optical (NLO) behavior of FMP was investigated by determining of electric dipole moment, polarizability, and hyperpolarizability. The effect...
The FTIR (4000 cm-1-450 cm-1), FT-Raman and SERS (4000 cm-1-50 cm-1) spectra of 4-fluoroaniline (... more The FTIR (4000 cm-1-450 cm-1), FT-Raman and SERS (4000 cm-1-50 cm-1) spectra of 4-fluoroaniline (4FA) have been recorded. The DFT/B3LYP method is used to compute the vibrational frequencies. Tentative assignments of the observed and computed wavenumbers are provided. The observed and scaled wavenumber values show very good agreement. Optimized geometrical parameters and frontier molecular orbitals are carried out by DFT/B3LYP method combined with 6-31+G (d, p) and 6-311++G (d, p) basis sets. Further, the molecular electrostatic potential (MEP) and the first order hyperpolarizability are investigated using theoretical calculations. In addition, the Mulliken’s charges analysis and several thermodynamic properties were calculated.
The molecular vibrations of 2,4-dimethylbenzoicacid (DMBA) have been investigated by recording Fo... more The molecular vibrations of 2,4-dimethylbenzoicacid (DMBA) have been investigated by recording Fourier transform infrared (FTIR) and FT-Raman spectroscopy. The complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out using the experimental data and quantum chemical studies from DFT calculations employing MPW1PW91 and B3LYP methods employing 6-311++G(d,p) basis set. The 1 H and 13 C NMR chemical shifts have been calculated with the GIAO method using the optimized parameters obtained from B3LYP/6-311+G(d,p) method. Important thermodynamic properties and electronic properties have been calculated. Low value of HOMO-LUMO energy gap suggests the possibility of intramolecular charge transfer in the molecule. Furthermore, the first hyperpolarizability and total dipole moment of the molecule have been calculated.
The FTIR and FT-Raman spectra of 3-methyl-4-nitrophenol (MNP) have been recorded in the regions 4... more The FTIR and FT-Raman spectra of 3-methyl-4-nitrophenol (MNP) have been recorded in the regions 4000-400 cm -1 and 3500-50 cm -1 , respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory (DFT/B3LYP) method using 6-31+G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of MNP is also reported based on total energy distribution (TED). The calculated HOMO and LUMO energies show that the charge transfers occur within the molecule.
The Fourier transform infrared (FTIR) and FT-Raman spectra of m-nitrobenzaldehyde oxime (MNBO) ha... more The Fourier transform infrared (FTIR) and FT-Raman spectra of m-nitrobenzaldehyde oxime (MNBO) have been recorded in the regions 4000-400 cm and 3500-50 cm, respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory (DFT/B3LYP) method with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of MNBO is also reported based on total energy distribution (TED). The calculated HOMO and LUMO energies show that charge transfer occur within the molecule.
The FTIR and FT-Raman spectra of 3-bromo-5-fluorobenzonitrile (BFBN) have been recorded in the re... more The FTIR and FT-Raman spectra of 3-bromo-5-fluorobenzonitrile (BFBN) have been recorded in the regions 4000-400 cm -1 and 3500-400 cm -1 , respectively. Utilizing the observed FT-Raman and FTIR data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out and subsequently confirmed by total energy distribution (TEDs). In the calculations performed to determine the optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, the density functional theory (DFT/B3LYP) method with 6-31+G(d,p) and 6-311++G(d,p) basis sets has been used. The results have been compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the vibrational modes is very small. The NLO properties such as polarizability and first hyperpolarizability of the molecule have been calculated. The effects of frontier orbitals, HOMO and LUMO and the transition...
Theoretical and experimental vibrational spectra of 4-nitroimidazole were studied by FTIR, FT-Ram... more Theoretical and experimental vibrational spectra of 4-nitroimidazole were studied by FTIR, FT-Raman spectroscopic techniques and density functional theory (DFT) method. The contributions of the different modes to each wavenumber were confirmed using total energy distribution (TED). The optimized parameters and thermodynamic properties of 4-nitroimidazole have been computed. The charge transfer interactions of the molecule were explained from the small value of HOMO-LUMO energy gap. The NBO analysis, Mulliken’s plot and MEP studies of the molecule have also been reported.
The molecular vibrations of 3-methoxy-2,4,5-trifluorobenzoic acid (MFBA) were studied by recordin... more The molecular vibrations of 3-methoxy-2,4,5-trifluorobenzoic acid (MFBA) were studied by recording the FTIR and FT-Raman spectra and the vibrational frequencies have been compared with the DFT-B3LYP calculations. The optimized structural characteristics of the molecule have been studied by both calculated and experimental data. NBO analyses and the LUMO-HOMO energy gap of the molecule shows the intramolecular charge transfer interaction. Further, the nonlinear optical properties of MFBA have been investigated from the calculated values of first hyperpolarizability and total dipolemoment. The electrostatic potential and Mulliken charges of MFBA have also been performed.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Jan 24, 2015
Combined experimental and theoretical studies were conducted on the molecular structure and vibra... more Combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of 4-AminoPhthalhydrazide (APH). The FT-IR and FT-Raman spectra of APH were recorded in the solid phase. The molecular geometry and vibrational frequencies of APH in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking 6-311+G(d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF and B3LYP method show best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of APH with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamentals is very small. A detailed interpretation of the NMR spectra of APH was also reported. The theoretical s...
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Jan 5, 2015
The FT-IR and FT-Raman spectra of 3,5-dichlorobenzonitrile and m-bromobenzonitrile have been reco... more The FT-IR and FT-Raman spectra of 3,5-dichlorobenzonitrile and m-bromobenzonitrile have been recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. The optimized geometry, wave numbers and intensity of vibrational bonds of title molecules are obtained by ab initio and DFT level of theory with complete relaxation in the potential energy surface using 6-311++G(d, p) basis set. A complete vibrational assignments aided by the theoretical harmonic frequency, analysis have been proposed. The harmonic vibrational frequencies calculated have been compared with experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The UV-Vis spectral analysis of the molecules has also been done which confirms the charge transfer of the molecules. Furthermore, the first hyperpola...
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Jan 5, 2015
The vibrational spectral analysis is carried out using FT-Raman and FT-IR spectroscopy in the ran... more The vibrational spectral analysis is carried out using FT-Raman and FT-IR spectroscopy in the range 3500-50 cm(-1) and 4000-400 cm(-1), respectively, for 6-nitrochromone (6NC). The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimization and normal coordinates force field calculation based on ab initio HF and DFT gradient calculations employing the HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) basis set. Stability of the molecule has been analyzed using NBO analysis. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Thermodynamic properties like entropy, heat capacity, zero-point energy and Mulliken's charge analysis have been calculated for the 6NC. The complete assignments were performed on the basis of total energy distribution (TED) of the vibrational modes with scaled quantum mechanical (SQM) method. The MEP map shows the negative potential site...
FTIR, FT-Raman and density functional theory (DFT) studies of 2,5-diphenyl furan (DPF) has been c... more FTIR, FT-Raman and density functional theory (DFT) studies of 2,5-diphenyl furan (DPF) has been carried out to interpret the molecular structure, vibrational frequencies and its intensities. From the estimation, we obtained the HOMO-LUMO energy gap as 2.7113 eV, which is clearly significant the charge transfer occurs within the molecule. The intramolecular interaction and delocalization of the charges has been studied using NBO analysis. In addition, molecular electrostatic potential (MEP) calculations were also performed. The hydrogen bond interactions and binding energy of 2,5-diphenyl furan were estimated using molecular docking studies. The docking investigation was carried out to confirm the repressive nature of title molecule against SARS-CoV-2 main protease (Mpro) proteins.
Journal of Computational Biophysics and Chemistry, 2022
Coumarin derivatives are broadly used as anti-inflammatory, antioxidants, anticancer, and antivir... more Coumarin derivatives are broadly used as anti-inflammatory, antioxidants, anticancer, and antiviral drugs in recent years. In particular, hydroxy coumarins have great importance because of their various biological and pharmacological purposes. The quantum chemical studies of 4,7-dihydroxycoumarin (DHC) have been performed using the cc-pVTZ level of basis set. The DHC molecular structure has been optimized and the computed frequency assignments have been correlated well with the experimental results. The experimental [Formula: see text]C NMR shifts of DHC have been compared with the computed [Formula: see text]C NMR in the dimethyl sulfoxide (DMSO) solution using the Gauge-invariant atomic orbital (GIAO) method. The electron delocalization within the DHC is shown by highest occupied molecular orbitals (HOMO)-lowest unoccupied molecular orbitals (LUMO) energy analysis, and the resulting small energy gap value reveal the molecule’s bioactive characteristics. The natural bond orbital (N...
The density functional theory DFT-B3LYP strategy is promising technique for investigating the mol... more The density functional theory DFT-B3LYP strategy is promising technique for investigating the molecular structure, wavenumber assignments and several structural properties. The compounds with piperidine ring were valuable substrates in the development of drugs. Therefore, this work was carried out for 1-aminohomopiperidine (1AHP) with B3LYP/6-311++G(d,p) calculations. Broad frequency analyses, molecular stability interactions and charge exchanges of the molecule have been detailed by natural bond orbital (NBO) analysis. Frontier molecular orbital analysis and the UV absorption have been studied by using DFT method. Furthermore, the molecular docking results exposed that the title molecule has a good binding affinity to the active sites interaction with ERα (estrogen receptor alpha) and used as a potential agent of breast cancer efficacy.
The FTIR and FT-Raman vibrational spectra of 4-fluoro-3-methylphenol (FMP) have been recorded in ... more The FTIR and FT-Raman vibrational spectra of 4-fluoro-3-methylphenol (FMP) have been recorded in the regions 4000-400 cm-1 and 4000-50 cm-1, respectively. The complete vibrational fundamental modes of the compound using the experimental FTIR and FT-Raman data have been analyzed on the basis of peak positions, relative intensities and quantum chemical studies. In the calculations performed to determine the optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, ab initio Hartree-Fock (HF) and Density functional theory (DFT/B3LYP) methods with 6-311++G(d,p) basis sets were used. The difference between the observed and scaled wavenumber values of most of the vibrational modes is very small. The normal modes are assigned with the help of total energy distribution (TED) analysis. Non-linear optical (NLO) behavior of FMP was investigated by determining of electric dipole moment, polarizability, and hyperpolarizability. The effect...
The FTIR (4000 cm-1-450 cm-1), FT-Raman and SERS (4000 cm-1-50 cm-1) spectra of 4-fluoroaniline (... more The FTIR (4000 cm-1-450 cm-1), FT-Raman and SERS (4000 cm-1-50 cm-1) spectra of 4-fluoroaniline (4FA) have been recorded. The DFT/B3LYP method is used to compute the vibrational frequencies. Tentative assignments of the observed and computed wavenumbers are provided. The observed and scaled wavenumber values show very good agreement. Optimized geometrical parameters and frontier molecular orbitals are carried out by DFT/B3LYP method combined with 6-31+G (d, p) and 6-311++G (d, p) basis sets. Further, the molecular electrostatic potential (MEP) and the first order hyperpolarizability are investigated using theoretical calculations. In addition, the Mulliken’s charges analysis and several thermodynamic properties were calculated.
The molecular vibrations of 2,4-dimethylbenzoicacid (DMBA) have been investigated by recording Fo... more The molecular vibrations of 2,4-dimethylbenzoicacid (DMBA) have been investigated by recording Fourier transform infrared (FTIR) and FT-Raman spectroscopy. The complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out using the experimental data and quantum chemical studies from DFT calculations employing MPW1PW91 and B3LYP methods employing 6-311++G(d,p) basis set. The 1 H and 13 C NMR chemical shifts have been calculated with the GIAO method using the optimized parameters obtained from B3LYP/6-311+G(d,p) method. Important thermodynamic properties and electronic properties have been calculated. Low value of HOMO-LUMO energy gap suggests the possibility of intramolecular charge transfer in the molecule. Furthermore, the first hyperpolarizability and total dipole moment of the molecule have been calculated.
The FTIR and FT-Raman spectra of 3-methyl-4-nitrophenol (MNP) have been recorded in the regions 4... more The FTIR and FT-Raman spectra of 3-methyl-4-nitrophenol (MNP) have been recorded in the regions 4000-400 cm -1 and 3500-50 cm -1 , respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory (DFT/B3LYP) method using 6-31+G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of MNP is also reported based on total energy distribution (TED). The calculated HOMO and LUMO energies show that the charge transfers occur within the molecule.
The Fourier transform infrared (FTIR) and FT-Raman spectra of m-nitrobenzaldehyde oxime (MNBO) ha... more The Fourier transform infrared (FTIR) and FT-Raman spectra of m-nitrobenzaldehyde oxime (MNBO) have been recorded in the regions 4000-400 cm and 3500-50 cm, respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory (DFT/B3LYP) method with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of MNBO is also reported based on total energy distribution (TED). The calculated HOMO and LUMO energies show that charge transfer occur within the molecule.
The FTIR and FT-Raman spectra of 3-bromo-5-fluorobenzonitrile (BFBN) have been recorded in the re... more The FTIR and FT-Raman spectra of 3-bromo-5-fluorobenzonitrile (BFBN) have been recorded in the regions 4000-400 cm -1 and 3500-400 cm -1 , respectively. Utilizing the observed FT-Raman and FTIR data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out and subsequently confirmed by total energy distribution (TEDs). In the calculations performed to determine the optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, the density functional theory (DFT/B3LYP) method with 6-31+G(d,p) and 6-311++G(d,p) basis sets has been used. The results have been compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the vibrational modes is very small. The NLO properties such as polarizability and first hyperpolarizability of the molecule have been calculated. The effects of frontier orbitals, HOMO and LUMO and the transition...
Theoretical and experimental vibrational spectra of 4-nitroimidazole were studied by FTIR, FT-Ram... more Theoretical and experimental vibrational spectra of 4-nitroimidazole were studied by FTIR, FT-Raman spectroscopic techniques and density functional theory (DFT) method. The contributions of the different modes to each wavenumber were confirmed using total energy distribution (TED). The optimized parameters and thermodynamic properties of 4-nitroimidazole have been computed. The charge transfer interactions of the molecule were explained from the small value of HOMO-LUMO energy gap. The NBO analysis, Mulliken’s plot and MEP studies of the molecule have also been reported.
The molecular vibrations of 3-methoxy-2,4,5-trifluorobenzoic acid (MFBA) were studied by recordin... more The molecular vibrations of 3-methoxy-2,4,5-trifluorobenzoic acid (MFBA) were studied by recording the FTIR and FT-Raman spectra and the vibrational frequencies have been compared with the DFT-B3LYP calculations. The optimized structural characteristics of the molecule have been studied by both calculated and experimental data. NBO analyses and the LUMO-HOMO energy gap of the molecule shows the intramolecular charge transfer interaction. Further, the nonlinear optical properties of MFBA have been investigated from the calculated values of first hyperpolarizability and total dipolemoment. The electrostatic potential and Mulliken charges of MFBA have also been performed.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Jan 24, 2015
Combined experimental and theoretical studies were conducted on the molecular structure and vibra... more Combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of 4-AminoPhthalhydrazide (APH). The FT-IR and FT-Raman spectra of APH were recorded in the solid phase. The molecular geometry and vibrational frequencies of APH in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking 6-311+G(d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF and B3LYP method show best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of APH with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamentals is very small. A detailed interpretation of the NMR spectra of APH was also reported. The theoretical s...
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Jan 5, 2015
The FT-IR and FT-Raman spectra of 3,5-dichlorobenzonitrile and m-bromobenzonitrile have been reco... more The FT-IR and FT-Raman spectra of 3,5-dichlorobenzonitrile and m-bromobenzonitrile have been recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. The optimized geometry, wave numbers and intensity of vibrational bonds of title molecules are obtained by ab initio and DFT level of theory with complete relaxation in the potential energy surface using 6-311++G(d, p) basis set. A complete vibrational assignments aided by the theoretical harmonic frequency, analysis have been proposed. The harmonic vibrational frequencies calculated have been compared with experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The UV-Vis spectral analysis of the molecules has also been done which confirms the charge transfer of the molecules. Furthermore, the first hyperpola...
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, Jan 5, 2015
The vibrational spectral analysis is carried out using FT-Raman and FT-IR spectroscopy in the ran... more The vibrational spectral analysis is carried out using FT-Raman and FT-IR spectroscopy in the range 3500-50 cm(-1) and 4000-400 cm(-1), respectively, for 6-nitrochromone (6NC). The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are interpreted with the aid of structure optimization and normal coordinates force field calculation based on ab initio HF and DFT gradient calculations employing the HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) basis set. Stability of the molecule has been analyzed using NBO analysis. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Thermodynamic properties like entropy, heat capacity, zero-point energy and Mulliken's charge analysis have been calculated for the 6NC. The complete assignments were performed on the basis of total energy distribution (TED) of the vibrational modes with scaled quantum mechanical (SQM) method. The MEP map shows the negative potential site...
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