Molecular structure and computational studies on 2-((2-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)hydrazono)methyl)phenol monomer and dimer by DFT calculations
Yazarlar (4)
Prof. Dr. Tuncay KARAKURT Kırşehir Ahi Evran Üniversitesi, Türkiye
Alaaddin Çukurovalı
Firat Üniversitesi, Türkiye
Firat Üniversitesi, Türkiye
Dr. Öğr. Üyesi Nuriye Tuna SUBAŞI Kırşehir Ahi Evran Üniversitesi, Türkiye
İbrahim Kani Anadolu 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 | 12-2016 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 1125 / 1 / 433–442 | DOI | 10.1016/j.molstruc.2016.07.009 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S0022286016306809 | ||
| Özet |
| The title compound, 2-((2-(4-(3-(2,5-Dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)hydrazono)methyl)phenol, was characterized by single-crystal X-ray diffraction. In order to calculate molecular geometry along with the infrared, Atoms in Molecules (AIM) analysis and 1H and 13C NMR chemical shift values, the density functional theory (DFT) method with 6-311G++(d,p) basis set was utilized. Experimental data were then used for comparison. While the title crystal structure is photochromic, the molecule is nonplanar. It takes on an enol form including a forceful intramolecular Osingle bondH⋯N hydrogen bond as well as a forceful intermolecular Nsingle bondH⋯N hydrogen bond. The 6-311G++(d,p) basis function was used to examine the intramolecular tautomerism single proton transfer reaction of the hydrogen-bonded enol–imine and keto–amine monomer in the title crystal structure at the B3LYP theory level … |
| Anahtar Kelimeler |
| AIM | Antitumor agent | IR and NMR spectroscopy | NLO | X-ray diffraction |
Science Direct
Molecular structure and computational studies on 2-((2-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)hydrazono)methyl)phenol monomer and dimer by DFT calculations
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| Atıf Sayıları | |
| Google Scholar | 20 |
| Web of Science | 13 |