Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7810711 | Journal of Molecular Structure | 2013 | 8 Pages |
Abstract
The title compound E-2-(4-isopropylbenzylidene)thiosemicarbazone (1) derived from the reaction of 4-isopropylbenzaldehyde and thiosemicarbazide in ethanol solution has been synthesized and characterized by elemental analyses, FT-IR and 1H NMR spectroscopy and single-crystal X-ray diffraction. Its optimized geometry together with the theoretical assignment of the vibrational frequencies of the title compound has been computed by using density functional theory (DFT) method. In the gas phase the four conformers of the title compound were found and it was found that the conformer Sn1 is the most stable one. The title compound crystallizes in the monoclinic space group P21/c with unit cell parameters: a = 14.4054(4), b = 5.6832(10), c = 14.4337(3) Ã
, β = 93.306(2)°, V = 1179.70(5) Ã
3 and ZÂ =Â 4.
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Aliakbar Dehno Khalaji, Sepideh Mehrani, Vaclav Eigner, Michal Dusek,