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- W1985376000 abstract "We report results of full geometry optimization and harmonic vibrational frequencies of the minimum energy structure of C48B12, and two low-lying isomers at the B3LYP/6-31G* level of theory. The minimum energy structure of C48B12 proved to be the same as we have found in the case of C48N12 [J. Am. Chem. Soc. 124 (2002) 13990]. The two low-lying structures with D3d and S6 symmetry proved to be 15 and 26 kcal/mol energetically less stable, respectively. Mulliken charge analysis showed that the minimum energy structure of C48B12 could serve as an electron acceptor, in contrast to the donor character of C48N12." @default.
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- W1985376000 date "2003-09-01" @default.
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- W1985376000 title "Predicted molecular structure of novel C48B12" @default.
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- W1985376000 doi "https://doi.org/10.1016/s0009-2614(03)01328-9" @default.
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