Open AccessQUANTUM CHEMITRY STUDY ON STRUCTURES, ACTIVITIES AND REACTIONS OF ONIUM-BORONIUM DICATIONS
Author(s) -
Thanh Tho Bui,
Tran Thi Bao Vo
Publication year - 2010
Publication title -
khoa học công nghệ
Language(s) - English
Resource type - Journals
ISSN - 1859-0128
DOI - 10.32508/stdj.v13i2.2125
Subject(s) - onium , chemistry , computational chemistry , ion , ab initio , kinetic energy , ab initio quantum chemistry methods , quantum chemistry , gibbs free energy , reaction mechanism , thermodynamics , molecule , organic chemistry , physics , quantum mechanics , catalysis
This paper provides information about theoretical investigations of structures of onium-boronium dications X+BH3+, X+BH5+; (X= NH3, PH3, H2O, H2S) and some reactions of them in thermodynamic control and kinetic control. Two kinds of reactions studied are complexation of onium-boronium dications X+BH3+ with H2 leading to X+BH5+ and deprotonation of X+BH5+ to give X+BH4. The similar studies with boronium ion analog BH4+ and BH6+ is carried out and results obtained pointed out that the eletrophility of onium-boronium dications is more stronger than that of boronium ion: onium-boronium dications X+BH3+, X+BH5+ are superelectrophiles. The structures of onium-boronium dications and boronium ions are optimized by using ab initio methods at the MP2/6-311+G** level of Gaussian 03W, revision B.04 and represented with Gaussview 3.0. Frequency calculation is performed to assure the obtained structures corresponding to minimun energies and have no any imaginary frequency. The transition structures are calculated and verified due to Intrinsic Reaction Coordinate Calculations. The properties of structures, as MP2 energy, Gibbs free energy, activation energy are also examined.