<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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| Format: | Article |
| Language: | English |
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Chemical Society of Ethiopia
2010-08-01
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| Series: | Bulletin of the Chemical Society of Ethiopia |
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| Online Access: | http://ajol.info/index.php/bcse/article/view/54750 |