Structural, thermal, spectroscopic, electronic and biological activity properties of coumarin-153 dyes for DSSCs: A DFT benchmark study

Erdogdu, Y.; Baskose, U. C.; Saglam, S.; ERDOĞDU, MAKBULE; Ogutcu, H.; Özçelik, S.

doi:10.1016/j.molstruc.2020.128873

Structural, thermal, spectroscopic, electronic and biological activity properties of coumarin-153 dyes for DSSCs: A DFT benchmark study

Yazarlar (6)

Y. Erdogdu
Gazi Üniversitesi, Türkiye

U. C. Baskose
Gazi Üniversitesi, Türkiye

S. Saglam
Gazi Üniversitesi, Türkiye

Prof. Dr. Makbule ERDOĞDU Kırşehir Ahi Evran Üniversitesi, Türkiye

H. Ogutcu
Kırşehir Ahi Evran Üniversitesi, Türkiye

S. Özçelik
Gazi Üniversitesi, Türkiye

Makale Türü	Özgün Makale (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	12-2020
Cilt / Sayı / Sayfa	1221 / 1 / 128873–0	DOI	10.1016/j.molstruc.2020.128873

Özet

The structural, thermal, spectroscopic, electronic and biological activity properties of the Coumarin-153 molecule report herein a joint experimental and theoretical investigation. Fourier Transform Infrared (FT-IR), Nuclear Magnetic Resonance (NMR) and Ultra Violet (UV) spectroscopy are used to probe the spectroscopic properties of the Coumarin-153 molecule. Theoretical vibrational, NMR and UV-Vis spectroscopic, structural and some electronic properties of Coumarin-153 molecule were estimated by Density Functional Theory (DFT). In the DFT calculations, the B3LYP functional with 6-311G(d,p) basis sets were applied to carry out the quantum mechanical calculations. Some features just mentioned were visualized. In addition, Coumarin-153 molecule was also evaluated for antibacterial and antifungal activities against pathogenic bacteria (Gram negative and Gram positive) and yeast. (C) 2020 Elsevier B.V. All rights reserved.

Anahtar Kelimeler

Anti-microbial activity | Coumarin-153 | Density functional theory (DFT) | Vibrational spectroscopy

Science Direct

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
SCOPUS	15
Google Scholar	16

Structural, thermal, spectroscopic, electronic and biological activity properties of coumarin-153 dyes for DSSCs: A DFT benchmark study

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

Structural, thermal, spectroscopic, electronic and biological activity properties of coumarin-153 dyes for DSSCs: A DFT benchmark study

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