Synthesis, characterization, and theoretical studies on N '-furan-2ylmethylene-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic acid hydrazide
Yükleniyor...
Dosyalar
Tarih
2016
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Taylor & Francis LTD
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The title compound, N '-furan-2ylmethylene-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-Chloro-acetic acid hydrazide (abbreviated as NNCA), has been synthesized and characterized by elemental analysis, IR, H-1 and C-13 NMR, UV and X-ray single-crystal diffraction. Density function theory (DFT) calculations at the B3LYP/6-31G(d) and 6-31G(d,p) levels for optimized geometries and electronic transition spectra have been performed. In consequence of computing committed for the title compound, the vibrational analysis, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), theoretical conformational analyses combining molecular mechanics and thermodynamic properties at different temperatures have been obtained.
Açıklama
WOS:000378128300004
Anahtar Kelimeler
Crystal Structure, Hartree-Fock, Thermodynamic Properties, Vibrational Assignment and NMR Spectroscopy, Density Functional Method
Kaynak
WoS Q Değeri
Q4
Scopus Q Değeri
Cilt
629
Sayı
1
Künye
Demir, S., Dinçer, M., Çukurovalı, A., Yılmaz, İ. (2016). Synthesis, characterization, and theoretical studies on N '-furan-2ylmethylene-N-[4-(3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-chloro-acetic acid hydrazide. Molecular Crystals And Liquid Crystals, 1, 44-60.
