X-ray and DFT calculated structures of 2-(1H-imidazol-1-yl)-1-(2-naphthyl)ethan-1-one N-phenylthiosemicarbazone and 2-(1H-imidazol-1-yl)-1-(2-naphthyl)ethan-1-one N-(4-chlorophenyl)thiosemicarbazone
[ X ]
Tarih
2014
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pleiades Publishing Inc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Crystal and molecular structures of two new compounds 2-(1H-imidazol-1-yl)-1-(2-naphthyl)ethan-1-one N-phenylthiosemicarbazone, C22H19N5S, (I) and 2-(1H-imidazol-1-yl)-1-(2-naphthyl)ethan-1-one N-(4-chlorophenyl)thiosemicarbazone, C22H18ClN5S, (II) have been determined by single-crystal X-ray diffraction. Molecular geometries from X-ray experiment of I and II have been compared with those calculated using the Density Functional Theory (DFT) with B3LYP/6-31G(d,p) basis set. Both compounds crystallize in the monoclinic space group P2(1)/c with Z = 4: a = 13.2880(5), 14.2648(3) , b = 9.4122(2), 9.3892(3) , c = 15.6341(6), 15.6268(4) , beta = 101.779(3)A degrees, 104.926(2)A degrees, for I and II, respectively. An extensive two-dimensional network of N-Ha <-N hydrogen bonds and pi-ring interactions are responsible for crystal stabilization in both structures.
Açıklama
Anahtar Kelimeler
Crystal-Structure, Complexes
Kaynak
Crystallography Reports
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
59
Sayı
7
