<b>DFT calculations on 1-hetero-2,5-cyclohexadiene-1-oxide: molecular structure and Stability</b>

<b>DFT calculations on 1-hetero-2,5-cyclohexadiene-1-oxide: molecular structure and Stability</b>

Molecular structures of 1-hetero-2,5-cyclohexadiene-1-oxide, <b>X<sub>O</sub></b>, are studied and compared with their corresponding deoxygenated compound, 1-hetero-2,5-cyclohexadiene, X, using DFT at B3LYP/6-311++G** level. The most stable boat conformers are found for <b...

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Bibliographic Details
Main Author:	E. Vessally
Format:	Article
Language:	English
Published:	Chemical Society of Ethiopia 2010-08-01
Series:	Bulletin of the Chemical Society of Ethiopia
Subjects:	Molecular structure Stability 4H-Thiopyran 4H-Thiopyran-1-oxide 1-Hetero-2 5-cyclohexadiene-1-oxide Isodesmic reaction NICS
Online Access:	http://ajol.info/index.php/bcse/article/view/54750

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