Syntheses, Spectral Characterization, Single Crystal X-Ray Diffraction and Computational in Gas and Solid Phases Studies on Chloro-acetic acid N’-(2-hydroxy-naphthalen-1-ylmethylene)-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazide

KARAKURT, TUNCAY; Dinçer, Muharrem; Çukurovalı, Alaaddin

doi:10.1007/s42452-020-2374-3

Syntheses, Spectral Characterization, Single Crystal X-Ray Diffraction and Computational in Gas and Solid Phases Studies on Chloro-acetic acid N’-(2-hydroxy-naphthalen-1-ylmethylene)-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazide

Yazarlar
Doç. Dr. Tuncay KARAKURT Kurum Bilgileri Mühendislik-Mimarlık Fakültesi Kimya Mühendisliği Kimyasal Teknolojiler Özgeçmiş Sayfası İletişim Bilgileri: Kırşehir Ahi Evran Üniversitesi, Türkiye
Muharrem Dinçer Ondokuz Mayıs Üniversitesi, Türkiye
Alaaddin Çukurovalı Fırat Üniversitesi, Türkiye

Özet

In this study, the molecular structure of single crystal containing Schiff bases has been characterized by X-ray diffraction, NMR, IR and UV-Vis spectral techniques and compared with similar molecules in the literature. For the purpose of supporting X-ray results, geometric parameters and spectroscopic studies of the title compound were theoretically performed by Hartree-Fock and density functional theory methods. In addition, the title compound's molecular energies, Mulliken-ESP-NPA-Hirshfeld charges, molecular electrostatic potential surface, Frontier orbitals and thermodynamic properties to elucidate intermolecular interactions were calculated. All the calculations in gas and solid phases were carried out using Gaussian 09 and Quantum Espresso programs. It was found that the studies of X-ray are more compatible with the calculations made in the solid phase.

Anahtar Kelimeler

Schiff bases | X-ray | Quantum Espresso | DFT | Thermodynamic properties

Makale Türü	Özgün Makale
Makale Alt Türü	ESCI dergilerinde yayımlanan tam makale
Dergi Adı	SN APPLIED SCIENCES
Dergi ISSN	2523-3963
Dergi Tarandığı Indeksler	Emerging Sources Citation Index
Makale Dili	İngilizce
Basım Tarihi	04-2020
Cilt No	2
Sayı	4
Sayfalar	580 /
Doi Numarası	10.1007/s42452-020-2374-3
Makale Linki	https://link.springer.com/article/10.10072Fs42452-020-2374-3

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
WoS	1

Syntheses, Spectral Characterization, Single Crystal X-Ray Diffraction and Computational in Gas and Solid Phases Studies on Chloro-acetic acid N’-(2-hydroxy-naphthalen-1-ylmethylene)-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazide

Akademisyenler > Tuncay KARAKURT > Yayın Detayı

Syntheses, Spectral Characterization, Single Crystal X-Ray Diffraction and Computational in Gas and Solid Phases Studies on Chloro-acetic acid N’-(2-hydroxy-naphthalen-1-ylmethylene)-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazide

Paylaş