The electronic structure and properties of the classical isomers tropylium, azatropylium, phospha... more The electronic structure and properties of the classical isomers tropylium, azatropylium, phosphatropylium and arsatropylium have been investigated using hybrid density functional B3LYP theory. Basic measures of aromatic character were derived from structure, molecular orbital and ...
The character of alkaline (M+= Li, Na, K) and alkaline earth metal ions (M2+= Be, Mg, Ca) interac... more The character of alkaline (M+= Li, Na, K) and alkaline earth metal ions (M2+= Be, Mg, Ca) interactions with disilyne and acetylene has been studied by using high-level ab initio computations. The interaction energies were calculated at MP2/6-311++G(2d,2p) level. These calculations show that the size and charge of cation are two significant factors that affect the character of interaction. AIM and NBO analyses of Mn+...X2Y2 interactions specify that the variation of densities and the extent of charge transfers upon complexation correlate well with the obtained interaction energies.
The relative stability of tautomers of the pyrimidine base cytosine is very important in the stru... more The relative stability of tautomers of the pyrimidine base cytosine is very important in the structure of DNA. The occurrence of rare tautomers has been put forward as a possible mechanism of spontaneous mutation. 12 Metalation can change the probability of the formation of rare ( ...
The structure and properties of borazanaphthalene and mono-fluoroborazanaphthalene derivatives ha... more The structure and properties of borazanaphthalene and mono-fluoroborazanaphthalene derivatives have been investigated using ab initio calculations. The aromaticity of the species has been studied by using nucleus independent chemical shift (NICS) values. Energetic criteria and ...
The electronic structure and properties of a series of Arsacyclopentadienyl anions have been inve... more The electronic structure and properties of a series of Arsacyclopentadienyl anions have been investigated using hybrid density functional B3LYP theory. Basic measurements of aromatic character are derived from structure, molecular orbital and magnetic properties. Energetic ...
The electronic structure, harmonic vibrational frequencies, thermochemical analysis, nucleus inde... more The electronic structure, harmonic vibrational frequencies, thermochemical analysis, nucleus independent chemical shifts (NICS) and HOMOLUMO gaps of the MC4X4 (M = alkaline earth metals, X = O, S) species have been investigated using ab initio calculations. ...
The electronic structures and properties of the platinabenzene and mono- and difluorinated platin... more The electronic structures and properties of the platinabenzene and mono- and difluorinated platinabenzenes isomers have been investigated using hybrid density functional B3LYP theory. Basic measures of aromatic character were derived from structure, molecular orbital, and nuclear independent chemical shift (NICS). An energetic criterion suggests that ortho isomer of monofluorinated and F15 isomer of difluorinated platinabenzenes enjoy conspicuous stabilization. The polarizability and molecular orbital analysis are compatible with this result. NICS values calculated at several points above the ring center fail to give the result consistent with that based on relative energy, polarizability, and molecular orbital analysis. The atoms in molecules analysis indicates a correlation between NICS (1.0) and the electron density of the ring critical point (ρrcp) in monofluorinated platinabenzenes. There is a similar correlation in difluorinated platinabenzenes (except for F12 and F24 isomers) between NICS (0.5) and ρrcp.
The electronic structures and properties of the germatropylium cation series have been inves-tiga... more The electronic structures and properties of the germatropylium cation series have been inves-tigated using basis set 6ÀÀ31G (d,p) and hybrid density functional theory. Basic measurements of aromatic character derived from structure, molecular orbitals and a variety of magnetic ...
Introduction The close resemblance between benzene and 1-H-boratabenzene anion in terms of spectr... more Introduction The close resemblance between benzene and 1-H-boratabenzene anion in terms of spectra, structure, and other properties demonstrates that replacement of one methine group of benzene by an BH7 isoelectronic group does not disrupt aromaticity and is chiefly ...
The nature of HMH...HB::NH and HMH...HN::BH (M¼Be, Mg and Ca) interactions were studied with ab i... more The nature of HMH...HB::NH and HMH...HN::BH (M¼Be, Mg and Ca) interactions were studied with ab initio calculations. The interaction energies were calculated at MP2/6311þþG(2d,2p ) level. The calculations suggest that the size of cation and the interaction mode of ...
The electronic structure and properties of the heterocyclic platinabenzenes isomers have been inv... more The electronic structure and properties of the heterocyclic platinabenzenes isomers have been investigated using the hybrid density functional B3LYP theory. Basic measures of aromatic character were derived from the structure and nucleus-independent chemical shift (NICS). The energetic criterion suggests that the ortho-isomer enjoy conspicuous stabilization where heteroatom is P or As. But the meta-isomer is most stable isomer, where heteroatom is N. The NICS values calculated at several points above the ring center to gave the result consistent with that cased on the relative energy. The atoms in molecules analysis indicates a correlation between NICS(1.0) and the electron density of ring critical point in all species. The natural bond orbital analysis has been used to study the bond characterizations in all species.
The electronic structures and properties of the fluorinated arsabenzenes series have been investi... more The electronic structures and properties of the fluorinated arsabenzenes series have been investigated using the basis set 6–311+G(d,p) and hybrid density functional theory. The basic measures of aromatic character derived from molecular orbitals and magnetic criteria (anisotropic susceptibilities and nucleus-independent chemical shifts) are considered. The energy criteria suggest that the F3, F36, H36, and H3 isomers are the most stable isomers in the mono-, di-, tri-, and tetrafluorinated species, respectively. Analysis of χaniso and the HOMO-LUMO gaps showed that these were not compatible with NICS data. The NICS values show that aromaticity is greater in the fluorinated derivatives.
The electronic structure and properties of the classical isomers tropylium, azatropylium, phospha... more The electronic structure and properties of the classical isomers tropylium, azatropylium, phosphatropylium and arsatropylium have been investigated using hybrid density functional B3LYP theory. Basic measures of aromatic character were derived from structure, molecular orbital and ...
The character of alkaline (M+= Li, Na, K) and alkaline earth metal ions (M2+= Be, Mg, Ca) interac... more The character of alkaline (M+= Li, Na, K) and alkaline earth metal ions (M2+= Be, Mg, Ca) interactions with disilyne and acetylene has been studied by using high-level ab initio computations. The interaction energies were calculated at MP2/6-311++G(2d,2p) level. These calculations show that the size and charge of cation are two significant factors that affect the character of interaction. AIM and NBO analyses of Mn+...X2Y2 interactions specify that the variation of densities and the extent of charge transfers upon complexation correlate well with the obtained interaction energies.
The relative stability of tautomers of the pyrimidine base cytosine is very important in the stru... more The relative stability of tautomers of the pyrimidine base cytosine is very important in the structure of DNA. The occurrence of rare tautomers has been put forward as a possible mechanism of spontaneous mutation. 12 Metalation can change the probability of the formation of rare ( ...
The structure and properties of borazanaphthalene and mono-fluoroborazanaphthalene derivatives ha... more The structure and properties of borazanaphthalene and mono-fluoroborazanaphthalene derivatives have been investigated using ab initio calculations. The aromaticity of the species has been studied by using nucleus independent chemical shift (NICS) values. Energetic criteria and ...
The electronic structure and properties of a series of Arsacyclopentadienyl anions have been inve... more The electronic structure and properties of a series of Arsacyclopentadienyl anions have been investigated using hybrid density functional B3LYP theory. Basic measurements of aromatic character are derived from structure, molecular orbital and magnetic properties. Energetic ...
The electronic structure, harmonic vibrational frequencies, thermochemical analysis, nucleus inde... more The electronic structure, harmonic vibrational frequencies, thermochemical analysis, nucleus independent chemical shifts (NICS) and HOMOLUMO gaps of the MC4X4 (M = alkaline earth metals, X = O, S) species have been investigated using ab initio calculations. ...
The electronic structures and properties of the platinabenzene and mono- and difluorinated platin... more The electronic structures and properties of the platinabenzene and mono- and difluorinated platinabenzenes isomers have been investigated using hybrid density functional B3LYP theory. Basic measures of aromatic character were derived from structure, molecular orbital, and nuclear independent chemical shift (NICS). An energetic criterion suggests that ortho isomer of monofluorinated and F15 isomer of difluorinated platinabenzenes enjoy conspicuous stabilization. The polarizability and molecular orbital analysis are compatible with this result. NICS values calculated at several points above the ring center fail to give the result consistent with that based on relative energy, polarizability, and molecular orbital analysis. The atoms in molecules analysis indicates a correlation between NICS (1.0) and the electron density of the ring critical point (ρrcp) in monofluorinated platinabenzenes. There is a similar correlation in difluorinated platinabenzenes (except for F12 and F24 isomers) between NICS (0.5) and ρrcp.
The electronic structures and properties of the germatropylium cation series have been inves-tiga... more The electronic structures and properties of the germatropylium cation series have been inves-tigated using basis set 6ÀÀ31G (d,p) and hybrid density functional theory. Basic measurements of aromatic character derived from structure, molecular orbitals and a variety of magnetic ...
Introduction The close resemblance between benzene and 1-H-boratabenzene anion in terms of spectr... more Introduction The close resemblance between benzene and 1-H-boratabenzene anion in terms of spectra, structure, and other properties demonstrates that replacement of one methine group of benzene by an BH7 isoelectronic group does not disrupt aromaticity and is chiefly ...
The nature of HMH...HB::NH and HMH...HN::BH (M¼Be, Mg and Ca) interactions were studied with ab i... more The nature of HMH...HB::NH and HMH...HN::BH (M¼Be, Mg and Ca) interactions were studied with ab initio calculations. The interaction energies were calculated at MP2/6311þþG(2d,2p ) level. The calculations suggest that the size of cation and the interaction mode of ...
The electronic structure and properties of the heterocyclic platinabenzenes isomers have been inv... more The electronic structure and properties of the heterocyclic platinabenzenes isomers have been investigated using the hybrid density functional B3LYP theory. Basic measures of aromatic character were derived from the structure and nucleus-independent chemical shift (NICS). The energetic criterion suggests that the ortho-isomer enjoy conspicuous stabilization where heteroatom is P or As. But the meta-isomer is most stable isomer, where heteroatom is N. The NICS values calculated at several points above the ring center to gave the result consistent with that cased on the relative energy. The atoms in molecules analysis indicates a correlation between NICS(1.0) and the electron density of ring critical point in all species. The natural bond orbital analysis has been used to study the bond characterizations in all species.
The electronic structures and properties of the fluorinated arsabenzenes series have been investi... more The electronic structures and properties of the fluorinated arsabenzenes series have been investigated using the basis set 6–311+G(d,p) and hybrid density functional theory. The basic measures of aromatic character derived from molecular orbitals and magnetic criteria (anisotropic susceptibilities and nucleus-independent chemical shifts) are considered. The energy criteria suggest that the F3, F36, H36, and H3 isomers are the most stable isomers in the mono-, di-, tri-, and tetrafluorinated species, respectively. Analysis of χaniso and the HOMO-LUMO gaps showed that these were not compatible with NICS data. The NICS values show that aromaticity is greater in the fluorinated derivatives.
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