Sharma, Bhaskar ; Srivastava, Hemant Kumar ; Gayatri, Gaddamanugu ; Sastry, Garikapati Narahari (2015) Energy decomposition analysis of cation-π, metal ion-lone pair, hydrogen bonded, charge-assisted hydrogen bonded, and π-π interactions Journal of Computational Chemistry, 36 (8). pp. 529-538. ISSN 0192-8651
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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/jcc.238...
Related URL: http://dx.doi.org/10.1002/jcc.23827
Abstract
This study probes the nature of noncovalent interactions, such as cation–π, metal ion–lone pair (M–LP), hydrogen bonding (HB), charge-assisted hydrogen bonding (CAHB), and π–π interactions, using energy decomposition schemes—density functional theory (DFT)–symmetry-adapted perturbation theory and reduced variational space. Among cation–π complexes, the polarization and electrostatic components are the major contributors to the interaction energy (IE) for metal ion–π complexes, while for onium ion–π complexes ( NH4+, PH4+, OH3+, SH3+) the dispersion component is prominent. For M–LP complexes, the electrostatic component contributes more to the IE except the dicationic metal ion complexes with H2S and PH3 where the polarization component dominates. Although electrostatic component dominates for the HB and CAHB complexes, dispersion is predominant in π–π complexes.
Item Type: | Article |
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Source: | Copyright of this article belongs to John Wiley and Sons, Inc. |
Keywords: | Energy Decomposition Analysis; Noncovalent Interactions; Symmetry Adapted Perturbation Theory; Reduced Variational Space |
ID Code: | 108645 |
Deposited On: | 27 Jul 2017 12:34 |
Last Modified: | 27 Jul 2017 12:34 |
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