Journal of Molecular Modeling

, том 17 , издание 6 , страницы 1267-1272

A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?

Тип публикации: Journal Article

Дата публикации: 2010-09-02

Springer Nature

Journal of Molecular Modeling

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wos Q3

БС2

SJR: 0.376

CiteScore: 3.8

Impact factor: 2.5

ISSN: 16102940, 09485023

DOI: 10.1007/s00894-010-0827-0

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PubMed ID: 20811801

Catalysis

Organic Chemistry

Inorganic Chemistry

Physical and Theoretical Chemistry

Computer Science Applications

Computational Theory and Mathematics

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A comprehensive MP2/6-311 + G(d,p) and B3LYP/6-311 + G(d,p) study of the aromatic character of phospholes, P n (CH)4-n PH with n = 0-4 was conducted. For this purpose, the structures for these compounds were optimized at both theoretical levels and different magnetic properties (magnetic susceptibility anisotropy, χanis, and the nucleus-independent chemical shifts, NICS) were evaluated. For comparison, these magnetic properties were also calculated in the optimized structures with planarity constraints. We have also applied the ACID (anisotropy of the current-induced density) method in this analysis. The main conclusions are the aromatic character of these compounds, the relationship between aromaticity and planarity and the importance of other factors in this aromaticity.

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Josa D. et al. A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration? // Journal of Molecular Modeling. 2010. Vol. 17. No. 6. pp. 1267-1272.

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Josa D., Peña Gallego Á., Rodríguez Otero J., Cabaleiro Lago E. M. A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration? // Journal of Molecular Modeling. 2010. Vol. 17. No. 6. pp. 1267-1272.

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