Vijay, Dolly ; Zipse, Hendrik ; Sastry, G. Narahari (2008) On the cooperativity of cation−π and hydrogen bonding interactions The Journal of Physical Chemistry B, 112 (30). pp. 8863-8867. ISSN 1520-6106
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp804219e
Related URL: http://dx.doi.org/10.1021/jp804219e
Abstract
Quantum chemical calculations are performed to gauge the effect of cation−π and hydrogen bonding interactions on each other. M−phenol−acceptor (M = Li+ and Mg2+; acceptor = H2O, HCOOH, HCN, CH3OH, HCONH2 and NH3) is taken as a model ternary system that exhibits the cation−π and hydrogen bonding interactions. Cooperativity is quantified and the computed positive cooperativity between cation−π and hydrogen bonding interactions is rationalized through reduced variational space (RVS) and charge analyses.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 107903 |
| Deposited On: | 28 Jul 2017 06:02 |
| Last Modified: | 28 Jul 2017 06:02 |
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