Parthasarathi, R. ; Subramanian, V. ; Sathyamurthy, N. ; Leszczynski, Jerzy (2007) Solvation of H3O+ by phenol: hydrogen bonding vs π complexation The Journal of Physical Chemistry A, 111 (1). pp. 2-5. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp066574t
Related URL: http://dx.doi.org/10.1021/jp066574t
Abstract
Ab initio calculations at the second-order Møller-Plesset perturbation theoretic level have been carried out to study the solvation of protonated water by phenol molecules. The results show that in addition to classical O−H···O hydrogen bonds, C−H···O, π···H−O, and π···H−C bonds are also formed, thus stabilizing the H3O+(C6H5OH)3complex.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 107775 |
| Deposited On: | 01 Dec 2017 12:27 |
| Last Modified: | 01 Dec 2017 12:27 |
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