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Predicted molecular structure of novel C48B12

โœ Scribed by M. Riad Manaa; Heather A. Ichord; David W. Sprehn

Book ID
104108540
Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
257 KB
Volume
378
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

We report results of full geometry optimization and harmonic vibrational frequencies of the minimum energy structure of C 48 B 12 , and two low-lying isomers at the B3LYP/6-31G* level of theory. The minimum energy structure of C 48 B 12 proved to be the same as we have found in the case of C 48 N 12 [J. Am. Chem. Soc. 124 (2002) 13990]. The two low-lying structures with D 3d and S 6 symmetry proved to be 15 and 26 kcal/mol energetically less stable, respectively. Mulliken charge analysis showed that the minimum energy structure of C 48 B 12 could serve as an electron acceptor, in contrast to the donor character of C 48 N 12 .

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