X-ray and Theoretical Studies of 2-((5-Amino-1,3,4-thiadiazol-2-yl)thio)-1-phenylethanone
Küçük Resim Yok
Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pleiades Publishing Inc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The crystal structure of 2-((5-amino-1,3,4-thiadiazol-2-yl)thio)-1-phenylethanone was determined by X-ray diffraction method. The compound crystallizes in orthorhombic crystal system, sp. gr. Pbca. The atoms that constitute thiadiazole and phenyl rings do not form any significant deviation from the ring planes. Compound has two intermolecular N-H center dot center dot center dot N hydrogen bonds and one C-H center dot center dot center dot pi interaction. Using DFT/B3LYP method with 6-31G(d), 6-311G(d), 6-311G(d, p), and 6-311++G(d, p) basis sets, the molecular geometry of the compound was optimised. Bond lenghts, bond angles, torsion angles, dihedral angles, and HOMO-LUMO were calculated from the optimised geometry of the compound. The results obtained by X-ray diffraction method were compared with the results obtained through four different basis sets. Total energy of the molecule was calculated for four different basis sets.
Açıklama
Anahtar Kelimeler
1,3,4-Oxadiazole/Thiadiazole, 2-Amino-1,3,4-Thiadiazole, 1,3,4-Thiadiazoles, 1,2,4-Triazole, Derivatives, Design
Kaynak
Crystallography Reports
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
62
Sayı
7
