Experimental and density functional theory (MEP, FMO, NLO, Fukui functions) and antibacterial activity studies on 2-amino-4- (4-nitrophenyl) -5,6-dihydrobenzo [h] quinoline-3-carbonitrile

Uzun, Serap; Esen, Zeynep; KOÇ, ESRA; USTA, NECİBE CANAN; CEYLAN, MUSTAFA

doi:10.1016/j.molstruc.2018.10.001

Experimental and density functional theory (MEP, FMO, NLO, Fukui functions) and antibacterial activity studies on 2-amino-4- (4-nitrophenyl) -5,6-dihydrobenzo [h] quinoline-3-carbonitrile

Yazarlar (5)

Serap Uzun
Samsun Üniversitesi, Türkiye

Zeynep Esen

Prof. Dr. Esra KOÇ Tokat Gaziosmanpaşa Üniversitesi, Türkiye

Prof. Dr. Necibe Canan USTA Tokat Gaziosmanpaşa Üniversitesi, Türkiye

Prof. Dr. Mustafa CEYLAN Tokat Gaziosmanpaşa Üniversitesi, Türkiye

Makale Türü	Özgün Makale
Makale Alt Türü	SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale
Dergi Adı	JOURNAL OF MOLECULAR STRUCTURE
Dergi ISSN	0022-2860 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce
Basım Tarihi	02-2019
Cilt No	1178
Sayfalar	450 / 457
DOI Numarası	10.1016/j.molstruc.2018.10.001
Makale Linki	https://linkinghub.elsevier.com/retrieve/pii/S0022286018311785

Özet

In this present work, the target compound, 2-amino-4- (4-nitrophenyl) −5,6-dihydrobenzo [h] quinoline-3-carbonitrile, has been synthesized and characterized by FT-IR, 1H-NMR, 13C-NMR, and X-Ray single crystal determination as experimental. The title compound crystallizes in the monoclinic space group P21/c with eight molecules in the unit cell. In the theoretical calculations, density functional theory (DFT) method with the B3LYP hybrid functional using 6-31G (d,p) basis set has selected as computational method. The molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, chemical activity, local reactivity descriptors (fukui functions) have been studied for the title compound at the same level of theory. The NLO properties of the title molecule have also investigated in different solvent media as acetone, acetonitrile, CCl4, chloroform, diethylether, DMSO, ethanol and water by DFT. As a …

Anahtar Kelimeler

Quinoline | Antibacterial activity | Density functional theory (DFT) | Non linear optical properties (NLO) | Fukui function analysis

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
WoS	114
Google Scholar	126

Experimental and density functional theory (MEP, FMO, NLO, Fukui functions) and antibacterial activity studies on 2-amino-4- (4-nitrophenyl) -5,6-dihydrobenzo [h] quinoline-3-carbonitrile

Dergi Adı	Journal of Molecular Structure
Yayıncı	Elsevier B.V.
Açık Erişim	Hayır
ISSN	0022-2860
E-ISSN	1872-8014
CiteScore	8,0
SJR	0,628
SNIP	0,999

Experimental and density functional theory (MEP, FMO, NLO, Fukui functions) and antibacterial activity studies on 2-amino-4- (4-nitrophenyl) -5,6-dihydrobenzo [h] quinoline-3-carbonitrile

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