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)
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Tarih
2022
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Anahtar Kelimeler
Quinoline, Density functional theory (DFT), Non linear optical properties (NLO), Hirshfeld surface
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
1247
