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The properties and possible transformation path for C 12 B 24 N 24
Author(s) -
Yin HongMing,
Zhang RuiQin,
Yang BenHui,
Han KeLi,
He GuoZhong
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1074
Subject(s) - molecule , ab initio , chemistry , crystallography , ab initio quantum chemistry methods , quantum chemical , computational chemistry , rigidity (electromagnetism) , bond length , atomic physics , physics , quantum mechanics , crystal structure , organic chemistry
The structure and frequencies of C 12 B 24 N 24 have been calculated by means of an ab initio method. By comparing the average bond energies with C 60 , the calculated results predict that the cage C 12 B 24 N 24 is a stable molecule. The calculated results indicate that the cage molecule C 12 B 24 N 24 has a relative large HOMO–LUMO energy gap and a low rigidity. The structures and stability of six possible isomers of C 2 B 4 N 4 are used to suggest a possible transformation path from the pentagon CB 2 N 2 to the C 12 B 24 N 24 materials. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem 84: 363–368, 2001