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81.
Fatma Aydın Doğan Aykaç Hüseyin Ünver Nazan Ocak İskeleli 《Journal of chemical crystallography》2012,42(4):381-387
Abstract
A new 3,3′-dibenzoyl-1,1′-propan-1,3-diyl)bisthiourea was synthesized by using benzoylisothiocyanate with 1,3-diaminopropane in aprotic solvent. The structure was determinated by means of FT-IR, 1H-NMR, 13C-NMR and mass spectroscopic techniques. The crystal structure of 3,3′-dibenzoyl-1,1′-(propan-1,3-diyl)bisthiourea has also been examined by using X-ray crystallographic techniques and found to be crystallized in the monoclinic space group P2 1 /c with the unit cell parameters: a = 5.968(1) ?, b = 19.471(2) ?, c = 16.585(2) ?, β = 98.32(1)°, V = 1907.0(4) ?3, Dx = 1.395 g cm−3, and Z = 4 respectively. 相似文献82.
Hasan Karabıyık Hande Petek Nazan Ocak İskeleli Çiğdem Albayrak 《Structural chemistry》2009,20(5):903-910
The molecular and crystal structure of (E)-2-Acetyl-4-(2-bromophenyldiazenyl)phenol (1) and (E)-2-Methyl-4-(o-tolyldiazenyl)phenol (2) were characterized and determined by single crystal X-ray diffraction method besides spectroscopic means. The periodic organization
of 1 is stabilized by C–H···O type weak H-bond and Br···O type weak halogen bonding and thus, a two dimensional puckered network
is established almost parallel to () the plane. Molecules of 2 are linked into C(7) chains generated by translation along the [1 0 1] direction with the aid of O–H···N type H-bonds, and these chains are
strengthened by C–H···π interactions involving o-tolylphenol ring. Quantum chemical studies at B3LYP/6-311 ++G(d,p) level reveal that potential barrier of the compounds around
Ar–N torsions is of double minimum character unless it is defected by the presence of o-substituent groups in the vicinity of the azo bridge. The results from crystallographic and quantum chemical studies suggest
that azo benzene compounds may adapt non-planar geometry apart from the most stable planar conformation, which is located
on the secondary minima of double potential barrier regarding rotational motion around Ar–N bonds. 相似文献