Investigation of pi-pi Interactions between TNT and (R)-Hexahelicene

Date

2020-08-01

Author

Celik Bayar, Caglar
Türker, Burhan Lemi

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The detection of an energetic molecule TNT is an important issue especially in military applications and as a result many of the studies focused on this subject in the literature. In this study, except from the literature, the possible interactions between TNT and polycyclic aromatic chiral compound (R)-Hexahelicene were examined theoretically in terms of non-covalent pi-pi interactions, theoretically. It was observed that (R)-Hexahelicene had such interactions with TNT via the 2nd and 3rd six-membered rings of its exterior surface. NICS(1) aromaticity analyses, interaction energy calculations, interaction energy-NICS(1) relationships, UV-visible and electronic circular dichroism analyses and frontier molecular orbital analyses with reactivity and stability predictions were all performed to make sure that such interactions may occur between the suggested couples. A hybrid DFT functional of M06-2X was used with 6-31 + G(d,p) basis set throughout the study. It was concluded that (R)-Hexahelicene may serve as a good surface to make pi-pi interactions with TNT.

Subject Keywords

Organic Chemistry, Materials Chemistry, Polymers and Plastics

URI

https://hdl.handle.net/11511/62681

Journal

POLYCYCLIC AROMATIC COMPOUNDS

DOI

https://doi.org/10.1080/10406638.2020.1749088

Collections

Department of Chemistry, Article

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Citation Formats

C. Celik Bayar and B. L. Türker, “Investigation of pi-pi Interactions between TNT and (R)-Hexahelicene,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 1266–1279, 2020, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62681.