Abstract
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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Original Russian Text Copyright © 2010 by M. Salavati-Niasari, S. N. Mirsattari, M. Monajjemi, and M. Hamadanian
The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 51, No. 3, pp. 459–465, May–June, 2010.
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Salavati-Niasari, M., Mirsattari, S.N., Monajjemi, M. et al. Density functional B3LYP and B3PW91 studies of the properties of four cyclic organodiboranes with tetramethylene fragments. J Struct Chem 51, 437–443 (2010). https://doi.org/10.1007/s10947-010-0065-4
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DOI: https://doi.org/10.1007/s10947-010-0065-4