N-[4-(3-methyl-3-mesityl-cyclobutyl)-thiazol-2-yl]-succinamic acid: X-ray structure, spectroscopic characterization and quantum chemical computational studies
Yükleniyor...
Dosyalar
Tarih
2013
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science BV
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The aim of this study is to present results of a detailed investigation of the title compound,N-[4-(3-methyl-3-mesityl-cyclobutyl)-thiazol-2-yl]-succinamicacid (C21H26O3N2S). The compound was preparedin the laboratory and crystallized in the monoclinic space group P3 witha=b= 22.4066 (5) Å,c= 8.0744(2) Å,c= 120, andZ= 6. The molecule characterized by experimental methods such as1H NMR,13C NMR,IR and single-crystal X-ray diffraction. The molecular geometry, vibrational frequencies, gauge includingatomic orbital (GIAO)1H and13C NMR chemical shift values of the title compound in the ground state wasoptimized quantum chemistry methods(Hartree–Fock (HF) and density functional method (DFT) (B3LYP)with 6-31G(d,p) basis set). In order to identify low energy conformation, molecular energy profile of thetitle molecule was obtained by semi-empirical quantum chemistry method (AM1) calculations withrespect to a selected degrees of torsional freedom, which were varied from 180°to +180°in steps10°. In addition to the molecular electrostatic potential (MEP), frontier molecular orbital (FMO) and Mul-liken population analysis of the title compound were investigated by theoretical calculation results.
Açıklama
WOS:000323468500068
Anahtar Kelimeler
Kaynak
WoS Q Değeri
Q3
Scopus Q Değeri
Q1
Cilt
1048
Sayı
Künye
Şen, F., Dinçer, M., Çukurovalı, A., Yılmaz, İ. (2013). N-[4-(3-methyl-3-mesityl-cyclobutyl)-thiazol-2-yl]-succinamic acid: X-raystructure, spectroscopic characterization and quantum chemicalcomputational studies. Journal Of Molecular Structure, 1046C (2013) 1–8.
