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Theoretical studies of the geometries of H 2 GeNaF and its insertion reaction with RH (RF, OH, NH 2 , CH 3 )
Author(s) -
Tan Xiaojun,
Li Ping,
Yang Xiuli,
Wang Dangsheng
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.20961
Subject(s) - chemistry , dissociation (chemistry) , insertion reaction , activation barrier , quantum chemical , computational chemistry , density functional theory , molecule , catalysis , organic chemistry
The geometries and insertion reactions of germylene H 2 GeNaF with RH (RF, OH, NH 2 , CH 3 ) have been investigated at the B3LYP/6‐311+G level of theory. The potential barriers of the four reactions are ∼52, 120, 184, and 257 kJ/mol, including the ZPVE corrections, respectively. Here, all the mechanisms of the four reactions are identical to each other; i.e., an intermediate has been located during the insertion reaction. The intermediate could dissociate into substituted germylane and NaF with the barrier corresponding to the dissociation energy. Correspondingly, the reaction energies for the four reactions are −43, −4, 21, and 51 kJ/mol, respectively. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006