Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 966, Issue 1-3, Pages 278-283Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2011.03.023
Keywords
Hydrogen bond; Alkali metal; Regulating function; Enhancement; Weakening
Categories
Funding
- National Natural Science Foundation of China [20973149]
- Outstanding Youth Natural Science Foundation of Shandong Province, China [JQ201006]
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Quantum chemical calculations have been performed for the complexes of phenol and M-substituted phenol (M = Li, Na, K) with water to investigate the regulating function of the M atom on the strength of OH center dot center dot center dot O hydrogen bond. The results show that the presence of the M atom in the phenol ring enhances the hydrogen bond with water as the proton donor but weakens the hydrogen bond with water as the proton acceptor. The regulating effect of alkali metal confirms to the order of Li < Na < K. Natural bond orbital and aims in molecules analyses have been carried out to unveil the regulating mechanism of the M atom. It is demonstrated that the M effect is realized through the hyperconjugation and electrostatic induction interactions. (C) 2011 Elsevier B.V. All rights reserved.
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