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DC Field | Value | Language |
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dc.citation.endPage | 529 | - |
dc.citation.number | 3 | - |
dc.citation.startPage | 515 | - |
dc.citation.title | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.citation.volume | 5 | - |
dc.contributor.author | Singh, N. Jiten | - |
dc.contributor.author | Min, Seung Kyu | - |
dc.contributor.author | Kim, Dong Young | - |
dc.contributor.author | Kim, Kwang S. | - |
dc.date.accessioned | 2023-12-22T08:08:20Z | - |
dc.date.available | 2023-12-22T08:08:20Z | - |
dc.date.created | 2015-09-01 | - |
dc.date.issued | 2009-03 | - |
dc.description.abstract | We have investigated various types of pi-interactions, where one of the interacting pi-systems is represented by an aromatic benzene molecule. The system includes Rg-pi, CH-pi, pi-pi(D), pi-pi(T), H-pi(T), pi(+)-pi(D), pi(+)-pi(T), H(+)-pi(T), pi(+2)-pi(D), M(+)-pi, M(+2)-pi complexes, where Rg denotes a rare gas or noble atom, M denotes a metal, and D/T indicates displaced-stacked/T-shaped structure. The microsolvation effect is also considered. We note that the interaction between a cationic pi system and a neutral pi system (pi(cation)-pi interaction) is so far ambiguously considered as either pi-pi or cation-pi interaction. In terms of total binding energy, the pi(cation)-pi interaction is weaker than the cation-pi interaction, but much stronger than the pi-pi interaction. When the hydrophilic (N-H)(+) or (C-H)(+) group in a singly charged pi(+) system (as in protonated histidine, arginine, pyridine, or dimethyl imidazolium) interacts with pi-system, the complex favors a T-shaped form [pi+-pi(T) complex]. However, in the presence of polar solvating molecules or counteranions, these species interact with the (N-H)(+)/(C-H)(+) group, while the pi(+) system interacts with the neutral aromatic ring. Then, the displaced-stacked form [pi(+)-pi(D) complex] is favored or otherwise nearly isoenergetic to the pi(+)-pi(T) form. The pi(+)-pi systems are stabilized mainly by both dispersion and electrostatic energies. Ternary diagrams using either attractive energy components or both attractive and repulsive energy components show that the pi(+)-pi(D) complexes have more contribution from dispersion energy but less contribution from induction energy than the pi(+)-pi(T) complexes, while both complexes have similar percentage contributions from electrostatic and exchange energy components. In particular, the pi(+)-pi(D) complexes are found to be distinctly different from the pi-pi complexes and the non-pi organic or metallic cation-pi complexes. | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.5, no.3, pp.515 - 529 | - |
dc.identifier.doi | 10.1021/ct800471b | - |
dc.identifier.issn | 1549-9618 | - |
dc.identifier.scopusid | 2-s2.0-65249173461 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/16542 | - |
dc.identifier.url | http://pubs.acs.org/doi/abs/10.1021/ct800471b | - |
dc.identifier.wosid | 000264085600010 | - |
dc.language | 영어 | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Comprehensive Energy Analysis for Various Types of pi-Interaction | - |
dc.type | Article | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | EDGE-TO-FACE | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | DER-WAALS COMPLEXES | - |
dc.subject.keywordPlus | PERTURBATION-THEORY APPROACH | - |
dc.subject.keywordPlus | AROMATIC-AROMATIC INTERACTIONS | - |
dc.subject.keywordPlus | AB-INITIO CALCULATIONS | - |
dc.subject.keywordPlus | BENZENE DIMER | - |
dc.subject.keywordPlus | CATION-PI | - |
dc.subject.keywordPlus | MOLECULAR RECOGNITION | - |
dc.subject.keywordPlus | ANION-PI | - |
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