Spectroscopic and Theoretical Studies and Intramolecular Proton Transfer in (Z)-2-Hydroxy-6-(((2-methoxy-5-(trifluoromethyl)phenyl)amino)methylene)cyclohexa-2,4-dien-1-one

Tarı, Gonca Özdemir; KOŞAR KIRCA, BAŞAK; Taşdoğan, Mahmut; Özdemir, Namık; Ağar, Erbil

doi:10.1134/S0036024421080252

Spectroscopic and Theoretical Studies and Intramolecular Proton Transfer in (Z)-2-Hydroxy-6-(((2-methoxy-5-(trifluoromethyl)phenyl)amino)methylene)cyclohexa-2,4-dien-1-one

Yazarlar (5)

Gonca Özdemir Tarı Ondokuz Mayis Üniversitesi, Türkiye

Prof. Dr. Başak KOŞAR KIRCA Sinop Üniversitesi, Türkiye

Mahmut Taşdoğan Ondokuz Mayis University Faculty Of Science And Arts, Türkiye

Namık Özdemir Ondokuz Mayis Üniversitesi, Türkiye

Prof. Dr. Erbil Ağar Ondokuz Mayis University Faculty Of Science And Arts, Türkiye

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Russian Journal of Physical Chemistry A (Q4)
Dergi ISSN	0036-0244 Dergi Bilgileri (2021)
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	Türkçe	Basım Tarihi	08-2021
Cilt / Sayı / Sayfa	95 / 8 / 1621–1631	DOI	10.1134/S0036024421080252
Makale Linki	http://dx.doi.org/10.1134/s0036024421080252
UAK Araştırma Alanları	Yoğun Madde Fiziği

Özet

Abstract: In present work, a new Schiff base compound, (E)-3-(((2-methoxy-5-(trifluoromethyl)phenyl)imino)methyl)benzene-1,2-diol was synthesized and characterized by X-ray diffraction and spectroscopic methods (FT-IR, UV–Vis) and quantum mechanical calculation methods. The obtained structure is monoclinic, space group P21/c, with unit cell parameters a = 15.1881(10) Å, b = 14.5816(11) Å, c = 6.2023(5) Å, β = 98.008 (6)°, and Z = 4. Theoretical calculations were used to investigate the optimized molecular geometry of the title compound. The calculated and experimental results show the title compound tends to the keto-amine form. Besides, the frontier molecular orbital, non-linear optical properties and electronic structure parameters of the title compound were computed in the solvent media using the theoretical methods. The molecular electrostatic potential surface was obtained at the optimized geometry to predict reactive sites for nucleophilic and electrophilic attack for the studied molecule. Statistical thermodynamic functions for the title compound were calculated at 298.15 K temperature and 1 atm pressure by using the HF and DFT/B3LYP methods with the 6-311++G(d,p) basis set.

Anahtar Kelimeler

FT-IR and UV–Vis spectral analysis | quantum mechanical calculations | X-ray diffraction

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	3
Scopus	3

Spectroscopic and Theoretical Studies and Intramolecular Proton Transfer in (Z)-2-Hydroxy-6-(((2-methoxy-5-(trifluoromethyl)phenyl)amino)methylene)cyclohexa-2,4-dien-1-one

Dergi Adı	Russian Journal of Physical Chemistry A
Kısa Adı	RUSS J PHYS CHEM A+
Yayıncı	MAIK NAUKA/INTERPERIODICA/SPRINGER
Açık Erişim	Hayır
ISSN	0036-0244
E-ISSN	1531-863X
Wos Quartile	Q4
Scopus Quartile	Q4
Tarandığı Indeksler	SCIE , Scopus
WoS Kategoriler	CHEMISTRY, PHYSICAL
Scopus Kategoriler	PHYSICAL AND THEORETICAL CHEMISTRY

Spectroscopic and Theoretical Studies and Intramolecular Proton Transfer in (Z)-2-Hydroxy-6-(((2-methoxy-5-(trifluoromethyl)phenyl)amino)methylene)cyclohexa-2,4-dien-1-one

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