Atomic charge distribution in 4-isopropylphenol molecule derived from atomic polar tensors

On the basis of the calculated atomic polar tensors the generalized atomic polar tensor charges have been calculated for 4-isopropylphenol (4-IP) and related compounds: benzene, quinone, phenol and p-nitroaniline (p-NA). The second order Möller–Plesset perturbation method and Huzinaga–Dunning's...

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Bibliographic Details
Published inJournal of molecular structure Vol. 526; no. 1-3; pp. 303 - 308
Main Authors Misiaszek, T., Szostak, M.M.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 10.08.2000
Subjects
4-Isopropylphenol
Atomic Polar Tensors
p-Nitroaniline
Atomic Polar Tensors
p-Nitroaniline
4-Isopropylphenol
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Summary:On the basis of the calculated atomic polar tensors the generalized atomic polar tensor charges have been calculated for 4-isopropylphenol (4-IP) and related compounds: benzene, quinone, phenol and p-nitroaniline (p-NA). The second order Möller–Plesset perturbation method and Huzinaga–Dunning's double valence ζ basis set supplemented by d polarisation function on heavy atoms and p on hydrogen atoms (D95V∗∗) have been used. Analysis of the atomic charges has been done. It is found that the phenyl rings of the 4-IP and p-NA molecules have an intermediate structure between the aromatic ring and the quinoid one.
ISSN:0022-2860
1872-8014
DOI:10.1016/S0022-2860(00)00522-6