Density functional B3LYP and B3PW91 studies of the properties of four cyclic organodiboranes with tetramethylene fragments

被引：0
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作者：
M. Salavati-Niasari
S. N. Mirsattari
M. Monajjemi
M. Hamadanian
机构：
[1] University of Kashan,Department of Chemistry
[2] Islamic Azad University,Department of Chemistry
[3] Shahreza Branch,Razi Chemistry Research Center
[4] Islamic Azad University,Department of Chemistry, Science and Research Campus
[5] Shahreza Branch,undefined
[6] Islamic Azad University,undefined
来源：
Journal of Structural Chemistry | 2010年 / 51卷
关键词：
density functional theory; alkylborane; boranes; vibrational frequencies; natural bond orbital;
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摘要：
Molecular structure and vibrational spectra of 1,2-tetramethylenediborane (B2C4H12), 1,2:1,2-bis(tetramethylene)diborane (B2C8H18), 1,1-tetramethylenediborane (B2C4H12) and 1,1:2,2-bis(tetramethylene)diborane (B2C8H18), have been studied using quantum computational density functional B3LYP and B3PW91 methods and 6-31G*, 6-31G** and 6-31++G** basis sets. Natural bond orbital analyses have been carried out to study in detail the nature of the B—C, C—C and B—H bonds in these molecules. This study showed that all these compounds are thermodynamically stable in the gas phase, but bicyclic structures are more stable than monocyclic structures.
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页码：437 / 443
页数：6
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