Structure and solid-liquid phase transition thermodynamics of N-(diethylaminothiocarbonyl)benzimido derivatives
authors Schrodera, B; Gomes, LR; Low, JN; Santos, LMNBF; Rodrigues, ASMC
nationality International
journal JOURNAL OF MOLECULAR STRUCTURE
author keywords N-(diethylaminothiocarbonyl)benzimido derivatives; Crystal structure; Solid-liquid phase transition thermodynamics; Intermolecular hydrogen bond
keywords CRYSTAL-STRUCTURE; MONOCLINIC POLYMORPH; COMPLEXES; N-(THIOCARBAMOYL)BENZAMIDINES; BENZAMIDINE; CHLORIDE; DENSITY
abstract A set of three N-(diethylaminothiocarbonyl)benzimido derivatives was structurally characterized by solid state single crystal X-ray diffractometry. The temperature, standard molar enthalpies, and entropies of fusion were measured and derived using differential scanning calorimetry, including two more derivatives, whose structures have been published before. The compounds were further analysed by solid state FIR spectroscopy and the experimental FTIR spectra were compared with the calculated gas phase spectra at the B3LYP/6-311+G(d) level of theory. The structural results for the set were further used in the interpretation of thermophysical phase transition properties of the title compounds. A detailed molecular picture of N-(diethylaminothiocarbonyl)benzimido derivatives was obtained from Natural Bond Order (NBO) analysis. The combination of the applied methods reveals a deeper insight into the structures of this type of compound. (C) 2011 Elsevier B.V. All rights reserved.
publisher ELSEVIER SCIENCE BV
issn 0022-2860
year published 2011
volume 1004
issue 1-3
beginning page 257
ending page 264
digital object identifier (doi) 10.1016/j.molstruc.2011.08.014
web of science category Chemistry, Physical
subject category Chemistry
unique article identifier WOS:000296927300034
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