New procedure to evaluate aromaticity at the density functional theory, Hartree-Fock, and post-self-consistent field levels

Journal of Computational Chemistry
Peng Bao, Zhong-Heng Yu

Abstract

The spatial exchange interaction, arising from the exchange-type two-electron integrals (i(p)j(q)/i'(p)j'(q)) between two different groups P and Q, is another driving force for the delocalization of π-electrons besides orbital charge-transfer and exchange interactions. We have developed a new combination program for restricted geometry optimization, in which all of the orbital and spatial interactions among isolated groups were excluded from the localized geometry of a conjugated molecule. This was achieved by deleting particular Fock elements and the 15 types of exchange-type two-electron integrals, ensuring that the corresponding π-electrons are completely localized within their respective groups and the π-orbitals are fully localized. The extra stabilization energy (ESE) of benzene is -36.3 kcal/mol (B3LYP/6-31G*), and the level of density functional theory, Hartree-Fock, and post-self-consistent field (Møller-Plesset 2, configuration interaction singles and doubles, and singles and doubles coupled-cluster) and the basis sets have slight effect on the ESE. Based on the comparisons between our procedure, Morokuma's energy decomposition analysis and the block-localized wave function method, it was confirmed that our program ca...Continue Reading

References

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Citations

Jan 11, 2013·International Journal of Hypertension·Masaki MogiMasatsugu Horiuchi
May 28, 2019·Physical Chemistry Chemical Physics : PCCP·Guglielmo Monaco, Riccardo Zanasi
Sep 1, 2011·Physical Chemistry Chemical Physics : PCCP·Mercedes AlonsoBernardo Herradón

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