Ab initio calculation of 4-ClC6H4CH2Cl and peculiarities of electron density distribution in this molecule |
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Authors: | V P Feshin M Yu Kon'shin |
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Institution: | (1) Institute of Technical Chemistry, Ural Branch of the Russian Academy of Sciences, 13 ul. Lenina, 614000 Perm, Russian Federation |
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Abstract: | Ab initio calculation of the 4-ClC6H4CH2Cl molecule was performed by the restricted Hartree-Fock method in the split valence 6–31 G* basis set with complete optimization of its geometry. Populations of p-orbitals of atoms of this molecule were analyzed.35Cl NQR frequencies and asymmetry parameters of the electric field gradient on35Cl nuclei were estimated on the basis of the populations of valent p-orbitals of CI atoms and their components. Good conformity with the experimental values was obtained when only less diffuse components of p-orbitals were used in calculations of populations.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 4, pp. 823–826, April, 1996. |
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Keywords: | ab initio calculations 4-CIC6H4CH2Cl p-orbital populations p -conjugation" target="_blank">gif" alt="pgr" align="BASELINE" BORDER="0">-conjugation asymmetry parameters 35Cl NQR frequencies |
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