SYNTHESIS, SPECTROSCOPY, X-RAY CRYSTALLOGRAPHY, AND DFT CALCULATIONS OF (E)-4-{[(2-HYDROXYPHENYL) IMINO]METHYL}PHENYL BENZENESULFONATE
[ X ]
Tarih
2020
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pleiades Publishing Inc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The title molecule is prepared by the Schiff base reaction. The structural properties of the compound are described using FTIR, H-1 and C-13 NMR, and absorption spectroscopies and single-crystal X-ray diffraction. Some quantum chemical calculations of the compound (molecular structure, vibrational wavenumbers and gauge including atomic orbital, H-1 and C-13 NMR chemical shifts) are executed using the density functional theory method at the B3LYP/6-311++G(d,p) level of theory. Additionally, electronic spectra of the compound are computed using the time-dependent density functional theory (TDDFT) method under the above conditions. A comparison of the experimental and theoretical findings reveals that a good correlation between them is acquired.
Açıklama
Anahtar Kelimeler
benzenesulfonate, X-ray structure, spectroscopy, DFT calculation
Kaynak
Journal of Structural Chemistry
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
61
Sayı
10
