Experimental and theoretical approach: Chemical activity, charge transfer of DNA/ECT, thermodinamic, spectroscopic, structural and electronic properties of N-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)acetamide molecule

EKİCİ, ÖNER; KELEŞOĞLU, ZEYNEP; ERSANLI, CEM CÜNEYT; Çukurovalı, Alaaddin

doi:10.1016/j.molstruc.2019.127513

Experimental and theoretical approach: Chemical activity, charge transfer of DNA/ECT, thermodinamic, spectroscopic, structural and electronic properties of N-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)acetamide molecule

Yazarlar (4)

Dr. Öğr. Üyesi Öner EKİCİ Sinop Üniversitesi, Türkiye

Doç. Dr. Zeynep KELEŞOĞLU Sinop Üniversitesi, Türkiye

Prof. Dr. Cem Cüneyt ERSANLI Sinop Üniversitesi, Türkiye

Alaaddin Çukurovali
Fırat Üniversitesi, Türkiye

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Journal of Molecular Structure (Q3)
Dergi ISSN	0022-2860 Dergi Bilgileri (2020)
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce	Basım Tarihi	03-2020
Cilt / Sayı / Sayfa	1204 / 1 / 127513–0	DOI	10.1016/j.molstruc.2019.127513
Makale Linki	http://dx.doi.org/10.1016/j.molstruc.2019.127513
UAK Araştırma Alanları	Yoğun Madde Fiziği

Özet

N-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)acetamide compound was synthesized and characterized by using FT-IR, UV–Vis, NMR and X-ray diffraction techniques. The title compound crystallizes in monoclinic space group P21/c with four molecules in the unit cell and unit cell dimensions are a = 15.590(3) Å, b = 9.1348(15) Å and c = 11.035(2) Å. Hirshfeld surface (HS) analysis reveals the nature of intermolecular contacts, the fingerprint plots and molecular surface contours. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6–311++G(d,p) basis set. The global (FMOs, hardness and softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were investigated and the results indicated that the optimized structure is more electrophilic nature than nucleophilic one. According to ECT (electrophilicity-based charge transfer) method and ΔN (charge transfer) results, the electrons were transferred from the DNA bases of adenine to title molecule. Therefore, the adenine treated as the electron donor and the title molecule as the electron acceptor. The other DNA bases of cytosine, guanine, and thymine bases showed electrophilic nature and electrons were transferred from title molecule to these DNA bases. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond orbital analysis (NBO). The thermodynamic properties of the title compound at different temperatures have been calculated, and corresponding relations between the properties and temperature have also been obtained.

Anahtar Kelimeler

Chemical activity | DNA/ECT charge transfer | HS analysis | X-ray diffraction method

Science Direct

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	16
Scopus	18

Experimental and theoretical approach: Chemical activity, charge transfer of DNA/ECT, thermodinamic, spectroscopic, structural and electronic properties of N-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)acetamide molecule

Dergi Adı	JOURNAL OF MOLECULAR STRUCTURE
Kısa Adı	J MOL STRUCT
Yayıncı	ELSEVIER
Açık Erişim	Hayır
ISSN	0022-2860
E-ISSN	1872-8014
Wos Quartile	Q3
Scopus Quartile	Q2
Tarandığı Indeksler	SCIE , Scopus
WoS Kategoriler	CHEMISTRY, PHYSICAL
Scopus Kategoriler	ANALYTICAL CHEMISTRY \| INORGANIC CHEMISTRY \| ORGANIC CHEMISTRY \| SPECTROSCOPY

Experimental and theoretical approach: Chemical activity, charge transfer of DNA/ECT, thermodinamic, spectroscopic, structural and electronic properties of N-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)acetamide molecule

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