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

• Published in: Polycyclic aromatic compounds Vol. 40; no. 4; pp. 1266 - 1279
• Main Authors: Celik Bayar, Caglar, Turker, Lemi
• Format: Journal Article
• Language: English
• Published: Philadelphia Taylor & Francis 07.08.2020; Taylor & Francis Ltd
• Subjects: (R)-Hexahelicene; 2,4,6-Trinitrotoluene; Aromatic compounds; Aromaticity; Circular dichroism; Dichroism; M06-2X; Military applications; Molecular orbitals; NICS; Orbital stability; Stability analysis; trinitrotoluene (TNT); π-π interaction

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...