Electronic structure of planar-quasicycled organic molecules with intramolecular hydrogen bond

Electronic structure of planar-quasicycled organic molecules with intramolecular hydrogen bond

By means of the HF/6-311G(d,p) method, the electronic structure of the series of organic molecules, among which are malonaldehyde, acetylacetone, thiomalonaldehyde,’the derivatives of aniline 2-XC6H4NH2, phenol 2-XC6H4OH, benzenethiol 2-XC6H4SH (X = CHO, COOH, COO-, NO, NO2, OH, OCH3, SH, SCH3, F, C...

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Bibliographic Details
Main Authors: Pankratov Alexei N., Shalabay Alexei V.
Format: Article
Language:English
Published: Serbian Chemical Society 2007-01-01
Series:Journal of the Serbian Chemical Society
Subjects:
intramolecular hydrogen bond
electronic structure
organic compounds with planar quasicycle
quantum chemical ab initio study
dipole moment
Online Access:http://www.doiserbia.nb.rs/img/doi/0352-5139/2007/0352-51390703265P.pdf

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http://www.doiserbia.nb.rs/img/doi/0352-5139/2007/0352-51390703265P.pdf

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