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Does digermane exhibit free rotation? A test of barrier theory
Author(s) -
Goodman Lionel,
Pophristic Vojislava,
Wang Windy
Publication year - 2002
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.961
Subject(s) - hyperconjugation , superposition principle , chemistry , internal rotation , rotation (mathematics) , molecule , quantum , oscillation (cell signaling) , amplitude , rectangular potential barrier , computational chemistry , quantum chemical , atomic physics , molecular physics , physics , quantum mechanics , mathematics , organic chemistry , mechanical engineering , biochemistry , geometry , engineering
Hartree–Fock/6‐311G(3 df ,2 p ) analysis of the digermane internal rotation barrier shows that at 300 K digermane is in large amplitude (∼40°) oscillation about the staggered equilibrium structure. Quantum superposition (hyperconjugation between the germanyl groups) is predicted to contribute less than half of the 0.8 kcal/mol barrier energy, but it is key to sufficiently rigidize the molecule to prevent free rotation. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002
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