Tuning the C-X...pi interaction of benzene-chloroacetylene complexes by aromatic substitutions
- Authors
- Karthikeyan, S[Karthikeyan, S.]; Lee, JY[Lee, Jin Yong]
- Issue Date
- 20-May-2014
- Publisher
- ELSEVIER SCIENCE BV
- Citation
- CHEMICAL PHYSICS LETTERS, v.602, pp.16 - 21
- Indexed
- SCIE
SCOPUS
- Journal Title
- CHEMICAL PHYSICS LETTERS
- Volume
- 602
- Start Page
- 16
- End Page
- 21
- URI
- https://scholarworks.bwise.kr/skku/handle/2021.sw.skku/53037
- DOI
- 10.1016/j.cplett.2014.04.010
- ISSN
- 0009-2614
- Abstract
- The interaction between chloroacetylene (C2HCl) and substituted benzenes has been investigated using density functional theory (DFT), MP2, and CCSD(T)/CBS methods. The results derived from these calculations revealed predominant non-covalent pi...ClC2H interactions in all cases. The predicted interaction energies for substituted benzene/ClC2H complexes span a narrow range from -1.61 to -3.96 kcal/mol, indicating that the pi...ClC2H interaction is comparable in strength to well-documented C-H...pi interactions. The trend for interaction energies was found to be hexafluorobenzene-ClC2H < sym-tetrafluorobenzene-ClC2H < sym-trifluorobenzene-ClC2H < sym-difluorobenzene-ClC2H < benzene-ClC2H < sym-dimethylbenzene-ClC2H < sym-trimethylbenzene- ClC2H < sym-tetramethylbenzene-ClC2H < hexamethylbenzene-ClC2H. We have shown that electron-withdrawing groups weaken the complex, whereas electron-donating groups strengthen the interaction energy of the complex. (C) 2014 Elsevier B. V. All rights reserved.
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