High-Accuracy Extrapolated Ab Initio Thermochemistry of Vinyl Chloride

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• 作者：Michael E. Harding ; Ju&#x308 ; rgen Gauss ; Klaus Pflu&#x308 ; ger ; Hans-Joachim Werner
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：June 5, 2008
• 年：2008
• 卷：112
• 期：22
• 页码：5024 - 5024
• 全文大小：30K
• 年卷期：v.112,no.22(June 5, 2008)
• ISSN：1520-5215

文摘

The energy of stereoelectronic interactions in N−C−S and N−N−C systems in tetrahydro[1,3,4]thiadiazolo[3,4-c][1,3,4]thiadiazole was estimated by means of R. W. Bader’s quantum theory of “atoms in molecules” (AIM) and natural bond orbital analysis (NBO). The results were compared with those obtained by analysis of ρ(r) derived from high-resolution X-ray diffraction data. The analysis of the data obtained allowed one to find a correlation between geometric characteristics of the stereoelectronic interactions, NBO mixing energies and the AIM properties of atoms. Significant variations of nitrogen atom atomic basin populations in different conformers were explained by sterical interactions between their electron lone pairs.