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)
Doç. Dr. Tuncay KARAKURT
Kırşehir Ahi Evran Üniversitesi, Türkiye
Firat Üniversitesi, Türkiye
Dr. Öğr. Üyesi Nuriye Tuna SUBAŞI
Kırşehir Ahi Evran Üniversitesi, Türkiye
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 | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2016 |
| Cilt / Sayı / Sayfa | 1125 / 1 / 433–442 | DOI | 10.1016/j.molstruc.2016.07.009 |
| 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 H-1 and C-13 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 O-H center dot center dot center dot N hydrogen bond as well as a forceful intermolecular N-H center dot center dot center dot 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. Further, the frontier molecular orbitals (FMO), molecular docking and NLO properties were studied by using theoretical calculations. The calculated NLO properties of title compound are much greater than urea. The title compound generates a stable complex with CDK2 as is distinct from the binding energy values. These results proposed that the compound might exhibit inhibitory effect against CDK2. These are important in development of new antitumor agent. (C) 2016 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| X-ray diffraction | IR and NMR spectroscopy | NLO | AIM | Antitumor agent |
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
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| WoS | 13 |
| SCOPUS | 13 |