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- Publisher
- Wiley
- Copyright
- Copyright © 2008 Wiley Subscription Services, Inc., A Wiley Company
- ISSN
- 1001-604X
- eISSN
- 1614-7065
- DOI
- 10.1002/cjoc.200890050
- Publisher site
- See Article on Publisher Site
Abstract
The hydrogen bonds of 1:1 and 1:2 complexes formed between 4‐pyridinemethanol and water have been investigated using a density functional theory (DFT) method and 6‐311++G∗︁ ∗︁ basis set, and three and eight stable geometries have been obtained for 1:1 and 1:2 complexes, respectively. The interaction energy is −20.536 and −44.256 kJ/mol for the most stable 1:1 and 1:2 complexes, respectively, after the basis set superposition error and zero‐point corrections. The formation of OH···N(O) hydrogen bonds makes OH symmetric stretching modes in the complexes red‐shifted relative to those of the monomer. The natural bond orbit analysis indicates that the intermolecular charge transfer between 4‐pyridinemethanol and water is 0.02642 e and 0.03813 e for the most stable 1:1 and 1:2 complexes, respectively. In addition, TD‐B3LYP/6‐311++G∗︁ ∗︁ calculations show that formation of water‐OH···N and water‐OH···OH hydrogen bonds makes maximum absorbance wavelength λmax blue‐shifted 8–16 nm and red‐shifted 4–11 nm compared to that of 4‐pyridinemethanol monomer molecule, respectively.
Journal
Chinese Journal of Chemistry – Wiley
Published: Feb 1, 2008
Keywords: ; ;