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Title of Journal: Monatsh Chem

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Abbravation: Monatshefte für Chemie - Chemical Monthly

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Springer Vienna

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10.1016/j.bbrc.2004.09.182

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1434-4475

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DFT molecular orbital calculations and natural bon

Authors: Mina Haghdadi
Publish Date: 2013/08/13
Volume: 144, Issue: 11, Pages: 1653-1661
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Abstract

Density functional theory B3LYP/ccpVDZ//B3LYP/ccpVDZ is used to optimize the geometries of 127thiadiazepane and natural bond orbital NBO analyses have been carried out employing the HF/631Gdp level using B3LYP/ccpVDZ geometries to study the stereoelectronic effects on the stability of the stereoisomers axial–axial equatorial–equatorial and axial–equatorial The results of NBO calculations showed that the axial–axial or axial–equatorial stereoisomers are the most stable conformers where not only the stereoelectronic effect but also the steric repulsion significantly affects their stability

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