X-ray, DFT (Chemical activity, Charge transfer and Non-linear optical properties) and Spectroscopic Studies on 2-amino-4-(4-bromophenyl)-5,6[H]quinoline-3-carbonitrile (I) and 2-amino-4-(2-bromophenyl)-5,6[H]quinoline-3-carbonitrile (II)

yyy The title compounds of (I) and (II) have been synthesized and characterized by FT-IR and NMR spectroscopic techniques. Solid state crystal structures have been determined by X-ray diffraction technique. The Hirshfeld and 2D fingerprint analyses are used to investigate the intermolecular interactions in the crystal structure. The molecular geometries have also been optimized by using density functional theory (DFT/B3LYP) methods with the 6-31 + G(d,p) basis set and geometric parameters have been compared with the experimental datas. Additionally, molecular electrostatic potential (MEP), chemical activity parameters, non-linear optical (NLO) properties, ECT analysis of the title compounds have been investigated. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The title compounds of (I) and (II) were synthesized and characterized using FT-IR and NMR spectroscopic techniques. The solid state crystal structures were determined by X-ray diffraction, and intermolecular interactions were investigated using Hirshfeld and 2D fingerprint analyses. Molecular geometries were optimized using DFT/B3LYP methods, and various properties of the compounds were also explored.