Ab initio analysis of monomers and dimers of trialkylphosphine oxides: Structural and thermodynamic stability |
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| Authors: | Thaciana Malaspina Luciano T Costa Eudes E Fileti |
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| Institution: | 1. Instituto de Química, Universidade de S?o Paulo, S?o Paulo, SP, CP 26077, CEP 05513–970;2. CCNH, Universidade Federal do ABC, Santo André, SP, CEP 09210–270 |
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| Abstract: | Structural and thermodynamic stabilities of monomers and dimers of trialkylphosphine oxides (TRPO) were studied using quantum chemistry calculations. Density functional theory calculations were carried out and the structures of four TRPO have been determined: TMPO (methyl; R = CH3), TEPO (ethyl; R = CH3CH2), TBPO (n‐butyl; R = CH3(CH2)3), and TOPO (n‐octyl; R = CH3(CH2)7). TRPO homodimers were investigated considering two isomeric possibilities for each dimer. Relative binding energies and the enthalpic and entropic contributions to the Gibbs free energy were calculated for all dimers. The formation of dimers from the individual monomeric TRPO species as a function of temperature was also analyzed. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 |
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| Keywords: | phosphine oxides ab initio structure dimers thermodynamic stability |
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