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DFT study of three C 22 H 14 isomers of tripentaprismane
Author(s) -
Liu FengLing,
Du AiMing,
Guo WeiLing,
Zhai YuQing,
Feng Shuai,
Wang SuJing
Publication year - 2006
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.20923
Subject(s) - chemistry , molecule , quantum chemical , computational chemistry , standard enthalpy of formation , cis–trans isomerism , stereochemistry , organic chemistry
Structures, energies, and vibrational frequencies have been calculated for the three C 22 H 14 isomers of tripentaprismane at the B3LYP/6‐31G** level of theory. Thus, the three C 22 H 14 isomers of tripentaprismane have the form of coplanar tripentaprismane‐cage molecules. Symmetries of isomer 1, 2, and 3 are C 2 v , C s , and C 2 v , respectively. Heats of formation of the three C 22 H 14 isomers are estimated in the present work. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006