Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 994, Issue -, Pages 81-90Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2012.06.019
Keywords
Basicity; Hydrogen bond; Metallic complexes; MP2 calculations; Ring strain; O-17 and P-31 NMR
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Funding
- Ministerio de Ciencia e Innovacion [CTQ2009-13129-C02-02]
- Spanish MEC [CTQ2007-62113]
- Comunidad Autonoma de Madrid (Project MADRISOLAR2) [S2009/PPQ-1533]
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A theoretical study of acidity and hydrogen bond acceptor properties of tetrahedric phosphine oxide derivatives have been carried out by means of MP2 computational methods. The results obtained for the mentioned complexes have been compared with the analogous ones of trimethylphosphine oxide. The strain decreases the complexation energy with metallic atoms as well as the thermodynamic and hydrogen bond acceptor (HBA) ability of the tetrahedric derivatives. (C) 2012 Elsevier B.V. All rights reserved.
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