Structure of (2E)-Ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate Studied by X-ray and DFT Calculations
Küçük Resim Yok
Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pleiades Publishing Inc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The molecular structure of (2E)-ethyl 2-((4-(cyanomethoxy)benzylidene)hydrazono)-3,4-dimethyl-2,3-dihydrothiazole-5-carboxylate was determined using X-ray diffraction. The crystals are triclinic: sp. gr. P (1) over bar; Z = 2; the unit cell parameters a = 8.4747(7)angstrom, b = 8.9382(8)angstrom , c = 11.9913(10)angstrom . The title compound has two C-H center dot center dot center dot O type intramolecular hydrogen bonds, one C-H center dot center dot center dot O and one C-H center dot center dot center dot N type intermolecular hydrogen bonds. For theoretical calculations, the molecular structure was investigated by DFT/B3LYP method with 6-311G(d) and 6-311G(d, p) basis sets. The calculated and experumental results (bond lenghts, bond angles, and dihedral angles) were compared with each other. Total energy, dipole moment, and mulliken atomic charges were calculated using two different basis sets.
Açıklama
Anahtar Kelimeler
Antimicrobial Activity, Derivatives, Thiazoles, Potent
Kaynak
Crystallography Reports
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
62
Sayı
7
