In this work, a combined experimental and theoretical study on molecular structure, vibrational s... more In this work, a combined experimental and theoretical study on molecular structure, vibrational spectra of 1-amino-2,6-dimethylpiperidine (ADP) has been reported. The FTIR and FT-Raman spectrum have been recorded in the region 4000-400 cm -1 and 3500-50 cm -1 , respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of ADP have been calculated by using ab initio /HF and density functional theory/B3LYP methods with 6-31+G(d,p) basis set. A detailed interpretation of the FTIR, FT-Raman, NMR spectra of ADP has also been reported. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. Energy of the highest occupied molecular (HOMO) orbital and lowest unoccupied (LUMO) molecular orbital have been predicted.
Journal of emerging technologies and innovative research, 2018
Zinc Thiourea Sulphate (ZTS), crystal is a magnificent metal natural compound, which consolidates... more Zinc Thiourea Sulphate (ZTS), crystal is a magnificent metal natural compound, which consolidates the upsides of both natural and inorganic materials when contrasted and other customary non-linear optical materials and in this way can be utilized as a part of a more extensive scope of uses. Late endeavors at delivering new recurrence transformation materials have concentrated essentially on expanding the extent of the NLO properties that can recurrence twofold low pinnacle control sources, for example, diode lasers. The thermo gravimetric examination (TGA) and differential warm investigation (DTA) were completed utilizing Seiko warm analyzer at warming rate 20°C/min in air to decide the warm dependability of the compound. ZTS crystals were developed by moderate cooling procedure. This empowers the development of mass gems along all the three bearings at an ideal pH. FTIR examines demonstrate that in the spectra of ZTS there is a move in the recurrence band in the low-recurrence dist...
The ideal material that could have potential applications in non-linear optical (NLO) devices sho... more The ideal material that could have potential applications in non-linear optical (NLO) devices should possess the combination of large non-linear figure of merit for frequency conversion, high laser damage threshold, fast optical response time, wide phase matchable angle, architectural flexibility for molecular design and morphology, optical transparency and high mechanical strength. The stability of glycene lithium sulphate (GLS) single crystal has been improved by doping organic dyes. The structural, chemical, optical, mechanical and non-linear optical properties of the dye doped crystals have been analyzed with the characterization studies such as powder XRD, FT-IR, UV-Visible and SHG measurements, respectively. NMR, HOMO and LUMO energies have been performed by time dependent density functional theory (TDDFT) approach. The Mulliken charge analysis indicates that the sulphur atoms of the benzene ring and the OH group attached to the ring are the main reactive centers of glycene li...
Combined experimental and theoretical studies have been conducted on the molecular structure and ... more Combined experimental and theoretical studies have been conducted on the molecular structure and vibrational, spectra of 3, 4-dimethyl anisole (DMA). The FT-IR and FT-Raman spectra of DMA have been recorded in the solid phase. The molecular geometry and vibrational frequencies of DMA in the ground state have been calculated by using the ab-initio Hartree-Fock (HF) and density functional methods (B3LYP) invoking 6-31+G (d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF method shows best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of DMA with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled HF approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamental is very small. The thermodynamic functions and atomic change of the title compound has also been performed at HF/...
International Journal of Emerging Research in Management and Technology, 2018
Zinc Thiourea Sulphate (ZTS), crystal is a magnificent metal natural compound, which consolidates... more Zinc Thiourea Sulphate (ZTS), crystal is a magnificent metal natural compound, which consolidates the upsides of both natural and inorganic materials when contrasted and other customary non-linear optical materials and in this way can be utilized as a part of a more extensive scope of uses. Late endeavors at delivering new recurrence transformation materials have concentrated essentially on expanding the extent of the NLO properties that can recurrence twofold low pinnacle control sources, for example, diode lasers. The thermo gravimetric examination (TGA) and differential warm investigation (DTA) were completed utilizing Seiko warm analyzer at warming rate 20°C/min in air to decide the warm dependability of the compound. ZTS crystals were developed by moderate cooling procedure. This empowers the development of mass gems along all the three bearings at an ideal pH. FTIR examines demonstrate that in the spectra of ZTS there is a move in the recurrence band in the low-recurrence dis...
Introduction Aniline and its derivatives have been widely used as starting materials in a vast am... more Introduction Aniline and its derivatives have been widely used as starting materials in a vast amount of chemicals, pharmaceuticals, dyes, electro-optical and many other industrial processes [1-4]. The conducting polymer of aniline, namely, poly aniline is used in microelectronic devices as diodes and transistors [5-8]. Particularly, aniline and its derivatives are used in the production of dyes, pesticides and antioxidants. Consideration of these factors leads to undertake the detailed spectral investigation of 2,3,4,5,6-pentafluoroaniline (PFA). The aim of this work is to carry out an experimental and theoretical study on these compounds with the methods of quantum chemistry, in order to have a better understanding of its vibrational properties. However, for a proper understanding of IR and Raman spectra, reliable assignments of all vibrational bands are essential. Recently, computational methods based on density functional theory are being widely used. These methods predict a relatively accurate molecular structure and vibrational spectra with moderate computational effort. In particular, for polyatomic molecules, the DFT methods lead to the prediction of more accurate molecular structure and vibrational frequencies than the conventional ab initio restricted Hartree-Fock (HF) and Moller-Plesset second order perturbation theory (MP2) calculations [9-12]. To the best of our knowledge, there is no theoretical calculations to understand the structure and the fundamental vibrational frequencies of PFA. This study is made to present a full description of the vibrational spectra of the title compounds, using ab initio HF and DFT (B3LYP) with 6-31+G(d,p) to obtain the geometries, vibrational frequencies, IR intensities and Raman activities. The atomic charges, distribution of electron density (ED) in various bonding and antibonding orbitals and stabilisation energies,
The solid phase FTIR and FT-Raman spectra of 7-acetoxy-4-methyl coumarin have been recorded in th... more The solid phase FTIR and FT-Raman spectra of 7-acetoxy-4-methyl coumarin have been recorded in the regions 4000-50 cm −1 and 3500-100 cm −1 , respectively. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculation based on density functional theory using standard B3LYP/6-311+G** method and basis set. All the normal modes of vibrations are assigned and calculations of total energy distribution (TED) are also performed.
Introduction Aniline and its derivatives have been widely used as starting materials in a vast am... more Introduction Aniline and its derivatives have been widely used as starting materials in a vast amount of chemicals, pharmaceuticals, dyes, electro-optical and many other industrial processes [1-4]. The conducting polymer of aniline, namely, poly aniline is used in microelectronic devices as diodes and transistors [5-8]. Particularly, aniline and its derivatives are used in the production of dyes, pesticides and antioxidants. Consideration of these factors leads to undertake the detailed spectral investigation of 4-chloro-2, 6-dibromoaniline (CDBA). The aim of this work is to carry out an experimental and theoretical study on these compounds with the methods of quantum chemistry, in order to have a better understanding of its vibrational properties. However, for a proper understanding of IR and Raman spectra, reliable assignments of all vibrational bands are essential. Recently, computational methods based on density functional theory are being widely used. These methods predict a relatively accurate molecular structure and vibrational spectra with moderate computational effort. In particular, for polyatomic molecules, the DFT methods lead to the prediction of more accurate molecular structure and vibrational frequencies than the conventional ab initio restricted Hartree-Fock (HF) and Moller-Plesset second order perturbation theory (MP2) calculations [9-12]. To the best of our knowledge, there is no theoretical calculation to understand the structure and the fundamental vibrational frequencies of CDBA and PFA. This study is made to present a full description of the vibrational spectra of the title compounds, using ab initio HF and DFT (B3LYP) with 6-31+G(d,p) to obtain the geometries, vibrational frequencies, IR intensities and Raman activities. The atomic charges, distribution of electron density (ED) in various bonding and antibonding orbitals and stabilisation
Quantum chemical calculations of energies, geometrical structures and electronic absorption spect... more Quantum chemical calculations of energies, geometrical structures and electronic absorption spectra of 3,5-diamino-1,2,4-triazole (DAT) were carried out by ab initio HF/6-311+G(d,p), DFT (B3LYP/6-311+G(d,p)). The optimized geometric bond lengths and bond angles obtained by HF method show best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of DAT 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 FT-IR and FT- Raman, NMR spectra of DAT was also reported. Thermodynamic properties were also calculated and discussed. UV–vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. The Mulliken charge analysis indicates that the nitrogen atoms of the triazole ring and the amino group attached to the ring are the main reactive centers of 3,5-diamino-1,2,4-triazole. And the temperature dependence of the thermodynamic properties of constant pressure (Cp), entropy (S) and enthalpy change (ΔH0→T) for DAT were also determined.
Diphenyl ketone (DPK), a semi-organic nonlinear optical material, has been synthesized and single... more Diphenyl ketone (DPK), a semi-organic nonlinear optical material, has been synthesized and single crystals were grown from alcohol – ethanol solution at room temperature up to dimensions of 4.5cm×4.5cm×4cm. The unit cell parameters were determined from single crystal and powder X-ray diffraction studies. The structural perfection of the grown crystal has been analyzed by X-ray diffraction (XRD) study. The variation of dielectric properties of the grown crystal with respect to frequency has been investigated at different temperatures. Microhardness measurements revealed the mechanical strength of grown crystal. The relative second harmonic efficiency of the compound is found to be 1.4 times greater than that of KDP. And the theoretical studies were conducted on the molecular structure and vibrational spectra of diphenyl ketone (DPK). The FT-IR and FT-Raman spectra of DPK were recorded in the solid phase. The molecular geometry and vibrational frequencies of DPK in the ground state have been calculated by using the density functional methods (B3LYP) invoking 6-311++G(d,p) and 6-311+G(d,p) basis set. The optimized geometric bond lengths and bond angles obtained by DFT method show best agreement with the experimental values. A detailed interpretation of the FT-IR and FT- Raman, Mullikan spectra of DPK was also reported. NBOs are localized electron pair orbitals for bonding pairs and lone pairs. UV–VIS spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. And the temperature dependence of the thermodynamic properties of constant pressure (Cp), entropy (S) and enthalpy change (ΔH0→T) for DPK were also determined
In this work, a combined experimental and theoretical study on molecular structure, vibrational s... more In this work, a combined experimental and theoretical study on molecular structure, vibrational spectra of 1-amino-2,6-dimethylpiperidine (ADP) has been reported. The FTIR and FT-Raman spectrum have been recorded in the region 4000-400 cm -1 and 3500-50 cm -1 , respectively. The molecular geometry, harmonic vibrational frequencies and bonding features of ADP have been calculated by using ab initio /HF and density functional theory/B3LYP methods with 6-31+G(d,p) basis set. A detailed interpretation of the FTIR, FT-Raman, NMR spectra of ADP has also been reported. Natural bond orbital analysis has been carried out to explain the charge transfer or delocalization of charge due to the intra-molecular interactions. Energy of the highest occupied molecular (HOMO) orbital and lowest unoccupied (LUMO) molecular orbital have been predicted.
Journal of emerging technologies and innovative research, 2018
Zinc Thiourea Sulphate (ZTS), crystal is a magnificent metal natural compound, which consolidates... more Zinc Thiourea Sulphate (ZTS), crystal is a magnificent metal natural compound, which consolidates the upsides of both natural and inorganic materials when contrasted and other customary non-linear optical materials and in this way can be utilized as a part of a more extensive scope of uses. Late endeavors at delivering new recurrence transformation materials have concentrated essentially on expanding the extent of the NLO properties that can recurrence twofold low pinnacle control sources, for example, diode lasers. The thermo gravimetric examination (TGA) and differential warm investigation (DTA) were completed utilizing Seiko warm analyzer at warming rate 20°C/min in air to decide the warm dependability of the compound. ZTS crystals were developed by moderate cooling procedure. This empowers the development of mass gems along all the three bearings at an ideal pH. FTIR examines demonstrate that in the spectra of ZTS there is a move in the recurrence band in the low-recurrence dist...
The ideal material that could have potential applications in non-linear optical (NLO) devices sho... more The ideal material that could have potential applications in non-linear optical (NLO) devices should possess the combination of large non-linear figure of merit for frequency conversion, high laser damage threshold, fast optical response time, wide phase matchable angle, architectural flexibility for molecular design and morphology, optical transparency and high mechanical strength. The stability of glycene lithium sulphate (GLS) single crystal has been improved by doping organic dyes. The structural, chemical, optical, mechanical and non-linear optical properties of the dye doped crystals have been analyzed with the characterization studies such as powder XRD, FT-IR, UV-Visible and SHG measurements, respectively. NMR, HOMO and LUMO energies have been performed by time dependent density functional theory (TDDFT) approach. The Mulliken charge analysis indicates that the sulphur atoms of the benzene ring and the OH group attached to the ring are the main reactive centers of glycene li...
Combined experimental and theoretical studies have been conducted on the molecular structure and ... more Combined experimental and theoretical studies have been conducted on the molecular structure and vibrational, spectra of 3, 4-dimethyl anisole (DMA). The FT-IR and FT-Raman spectra of DMA have been recorded in the solid phase. The molecular geometry and vibrational frequencies of DMA in the ground state have been calculated by using the ab-initio Hartree-Fock (HF) and density functional methods (B3LYP) invoking 6-31+G (d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF method shows best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of DMA with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled HF approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamental is very small. The thermodynamic functions and atomic change of the title compound has also been performed at HF/...
International Journal of Emerging Research in Management and Technology, 2018
Zinc Thiourea Sulphate (ZTS), crystal is a magnificent metal natural compound, which consolidates... more Zinc Thiourea Sulphate (ZTS), crystal is a magnificent metal natural compound, which consolidates the upsides of both natural and inorganic materials when contrasted and other customary non-linear optical materials and in this way can be utilized as a part of a more extensive scope of uses. Late endeavors at delivering new recurrence transformation materials have concentrated essentially on expanding the extent of the NLO properties that can recurrence twofold low pinnacle control sources, for example, diode lasers. The thermo gravimetric examination (TGA) and differential warm investigation (DTA) were completed utilizing Seiko warm analyzer at warming rate 20°C/min in air to decide the warm dependability of the compound. ZTS crystals were developed by moderate cooling procedure. This empowers the development of mass gems along all the three bearings at an ideal pH. FTIR examines demonstrate that in the spectra of ZTS there is a move in the recurrence band in the low-recurrence dis...
Introduction Aniline and its derivatives have been widely used as starting materials in a vast am... more Introduction Aniline and its derivatives have been widely used as starting materials in a vast amount of chemicals, pharmaceuticals, dyes, electro-optical and many other industrial processes [1-4]. The conducting polymer of aniline, namely, poly aniline is used in microelectronic devices as diodes and transistors [5-8]. Particularly, aniline and its derivatives are used in the production of dyes, pesticides and antioxidants. Consideration of these factors leads to undertake the detailed spectral investigation of 2,3,4,5,6-pentafluoroaniline (PFA). The aim of this work is to carry out an experimental and theoretical study on these compounds with the methods of quantum chemistry, in order to have a better understanding of its vibrational properties. However, for a proper understanding of IR and Raman spectra, reliable assignments of all vibrational bands are essential. Recently, computational methods based on density functional theory are being widely used. These methods predict a relatively accurate molecular structure and vibrational spectra with moderate computational effort. In particular, for polyatomic molecules, the DFT methods lead to the prediction of more accurate molecular structure and vibrational frequencies than the conventional ab initio restricted Hartree-Fock (HF) and Moller-Plesset second order perturbation theory (MP2) calculations [9-12]. To the best of our knowledge, there is no theoretical calculations to understand the structure and the fundamental vibrational frequencies of PFA. This study is made to present a full description of the vibrational spectra of the title compounds, using ab initio HF and DFT (B3LYP) with 6-31+G(d,p) to obtain the geometries, vibrational frequencies, IR intensities and Raman activities. The atomic charges, distribution of electron density (ED) in various bonding and antibonding orbitals and stabilisation energies,
The solid phase FTIR and FT-Raman spectra of 7-acetoxy-4-methyl coumarin have been recorded in th... more The solid phase FTIR and FT-Raman spectra of 7-acetoxy-4-methyl coumarin have been recorded in the regions 4000-50 cm −1 and 3500-100 cm −1 , respectively. The spectra were interpreted with the aid of normal coordinate analysis following full structure optimization and force field calculation based on density functional theory using standard B3LYP/6-311+G** method and basis set. All the normal modes of vibrations are assigned and calculations of total energy distribution (TED) are also performed.
Introduction Aniline and its derivatives have been widely used as starting materials in a vast am... more Introduction Aniline and its derivatives have been widely used as starting materials in a vast amount of chemicals, pharmaceuticals, dyes, electro-optical and many other industrial processes [1-4]. The conducting polymer of aniline, namely, poly aniline is used in microelectronic devices as diodes and transistors [5-8]. Particularly, aniline and its derivatives are used in the production of dyes, pesticides and antioxidants. Consideration of these factors leads to undertake the detailed spectral investigation of 4-chloro-2, 6-dibromoaniline (CDBA). The aim of this work is to carry out an experimental and theoretical study on these compounds with the methods of quantum chemistry, in order to have a better understanding of its vibrational properties. However, for a proper understanding of IR and Raman spectra, reliable assignments of all vibrational bands are essential. Recently, computational methods based on density functional theory are being widely used. These methods predict a relatively accurate molecular structure and vibrational spectra with moderate computational effort. In particular, for polyatomic molecules, the DFT methods lead to the prediction of more accurate molecular structure and vibrational frequencies than the conventional ab initio restricted Hartree-Fock (HF) and Moller-Plesset second order perturbation theory (MP2) calculations [9-12]. To the best of our knowledge, there is no theoretical calculation to understand the structure and the fundamental vibrational frequencies of CDBA and PFA. This study is made to present a full description of the vibrational spectra of the title compounds, using ab initio HF and DFT (B3LYP) with 6-31+G(d,p) to obtain the geometries, vibrational frequencies, IR intensities and Raman activities. The atomic charges, distribution of electron density (ED) in various bonding and antibonding orbitals and stabilisation
Quantum chemical calculations of energies, geometrical structures and electronic absorption spect... more Quantum chemical calculations of energies, geometrical structures and electronic absorption spectra of 3,5-diamino-1,2,4-triazole (DAT) were carried out by ab initio HF/6-311+G(d,p), DFT (B3LYP/6-311+G(d,p)). The optimized geometric bond lengths and bond angles obtained by HF method show best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of DAT 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 FT-IR and FT- Raman, NMR spectra of DAT was also reported. Thermodynamic properties were also calculated and discussed. UV–vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. The Mulliken charge analysis indicates that the nitrogen atoms of the triazole ring and the amino group attached to the ring are the main reactive centers of 3,5-diamino-1,2,4-triazole. And the temperature dependence of the thermodynamic properties of constant pressure (Cp), entropy (S) and enthalpy change (ΔH0→T) for DAT were also determined.
Diphenyl ketone (DPK), a semi-organic nonlinear optical material, has been synthesized and single... more Diphenyl ketone (DPK), a semi-organic nonlinear optical material, has been synthesized and single crystals were grown from alcohol – ethanol solution at room temperature up to dimensions of 4.5cm×4.5cm×4cm. The unit cell parameters were determined from single crystal and powder X-ray diffraction studies. The structural perfection of the grown crystal has been analyzed by X-ray diffraction (XRD) study. The variation of dielectric properties of the grown crystal with respect to frequency has been investigated at different temperatures. Microhardness measurements revealed the mechanical strength of grown crystal. The relative second harmonic efficiency of the compound is found to be 1.4 times greater than that of KDP. And the theoretical studies were conducted on the molecular structure and vibrational spectra of diphenyl ketone (DPK). The FT-IR and FT-Raman spectra of DPK were recorded in the solid phase. The molecular geometry and vibrational frequencies of DPK in the ground state have been calculated by using the density functional methods (B3LYP) invoking 6-311++G(d,p) and 6-311+G(d,p) basis set. The optimized geometric bond lengths and bond angles obtained by DFT method show best agreement with the experimental values. A detailed interpretation of the FT-IR and FT- Raman, Mullikan spectra of DPK was also reported. NBOs are localized electron pair orbitals for bonding pairs and lone pairs. UV–VIS spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. And the temperature dependence of the thermodynamic properties of constant pressure (Cp), entropy (S) and enthalpy change (ΔH0→T) for DPK were also determined
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