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Theoretical study of two C 30 H 20 isomers with a dodecahedrane cage and two pentaprismane cages sharing two pentagons
Author(s) -
Liu FengLing,
Zhao JianXia,
Xie Ying,
Dai LianHua
Publication year - 2004
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.20372
Subject(s) - chemistry , cage , molecule , symmetry (geometry) , computational chemistry , standard enthalpy of formation , quantum chemical , crystallography , organic chemistry , combinatorics , geometry , mathematics
Structures, energies, and vibrational frequencies have been calculated for two C 30 H 20 isomers with a dodecahedrane cage and two pentaprismane cages at the B3LYP/6‐31G* level of theory. Thus, two C 30 H 20 isomers have the form of coplanar tri‐cage molecules. The symmetry of one C 30 H 20 isomer is of D 5 d and that of another is of C 2 V . The heat of formation for two C 30 H 20 isomers have been estimated. Heats of formation of two C 30 H 20 isomers as well as the vibrational analysis indicate that two C 30 H 20 isomers enjoy sufficient stability to allow for its experimental preparation. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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