Spectroscopic, XRD, Hirshfeld surface and DFT approach (chemical activity, ECT, NBO, FFA, NLO, MEP, NPA& MPA) of (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol
[ X ]
Tarih
2019
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In the present work, the compound (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol was synthesized and characterized by spectroscopic (FT-IR and UV-Vis) and single crystal X-ray diffraction techniques. The intermolecular contacts in the compound was examined by Hirshfeld surfaces (HS) and fingerprint plots (FP) using the X-ray diffraction data. For other properties of interest, the geometry of the compound has been optimized by using the density functional theory (DFT) at B3LYP/6-311G (d,p) level. Molecular electrostatic potential (MEP), Fukui function (FF), nonlinear optical properties (NLO) and natural bond orbital (NBO) analyses have been performed and the global reactivity parameters have been obtained. The interactions between the title molecule and DNA bases (such as adenine, cytosine, guanine, and thymine) were investigated by using the ECT (electrophilicity-based charge transfer) method and Delta N (charge transfer). (C) 2019 Published by Elsevier B.V.
Açıklama
Anahtar Kelimeler
XRD, Hirshfeld surface analysis, DFT, Electrophilic/nucleophilic nature, DNA/ECT bases
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
1191
