14N nuclear quadrupole coupling in cyclic amides and thioamides. Ab initio simulations of the solid state environment as interpretation of the NQR spectra of 2-pyridinone,isatin and benzothiazole-2-one. A new x-ray structure for isatin |
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| Affiliation: | 1. Center for Structural Biology and Bioinformatics, Laboratory for the Structure and Function of Biological Membranes, Campus Plaine CP206/02, Université Libre de Bruxelles, CP206/2, B1050 Brussels, Belgium;2. Centre for Biospectroscopy, School of Chemistry, Monash University, VIC 3800, Australia;1. University of Belgrade - Faculty of Pharmacy, Department of Analytical Chemistry, Vojvode Stepe 450, 11221 Belgrade, Serbia;2. University of Belgrade - Faculty of Pharmacy, PhD student, Vojvode Stepe 450, 11221 Belgrade, Serbia;3. University of Novi Sad, Faculty of Medicine, Department of Pharmacology, Toxicology and Clinical Pharmacology, Hajduk Veljkova 3, 21000 Novi Sad, Serbia;4. University of Belgrade - Faculty of Pharmacy, Department of Pharmaceutical Technology and Cosmetology, Vojvode Stepe 450, 11221 Belgrade, Serbia |
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| Abstract: | A new determination of the X-ray structure of isatin is reported. Ab initio SCF calculations of the local crystal environment in 2-pyridinone (a trimeric structure) and each of isatin and benzothiazole-2-one (dimeric structures) are reported. In view of the importance of the NH bond lengths in the bicyclic compounds, these were treated as variables in the computations, and found to be relatively short (1.01 Å). In all three molecules χzz lies out of plane both in the monomeric and dimer and trimer calculations but in the last two types a reduction in magnitude of χzz occurs. |
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