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Theoretical study of two C 50 H 40 isomers with three dodecahedrane cages sharing two pentagons
Author(s) -
Liu FengLing,
Peng Ling,
Zhao JianXia,
Wang ShouQing
Publication year - 2005
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.20499
Subject(s) - chemistry , symmetry (geometry) , molecule , quantum chemical , ionization , ionization energy , computational chemistry , standard enthalpy of formation , crystallography , ion , organic chemistry , geometry , mathematics
Structures, energies, and vibrational frequencies have been calculated for two C 50 H 40 isomers with three dodecahedrane cages sharing two pentagons at the B3LYP/6‐31G* level of theory. Thus, two C 50 H 40 isomers have the form of coplanar tri‐dodecahedrane‐cage molecules. The symmetry of one isomer is D 5 d and that of another is C 2 V . Heats of formation and vertical ionization energies for two C 50 H 40 isomers have been estimated in this study. Heats of formation as well as vibrational analysis indicate that two C 50 H 40 isomers enjoy sufficient stability to allow for its experimental preparation. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005