期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 83, 期 1, 页码 467-471出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2011.08.067
关键词
DFT; IR assignment; NMR; Schiff base; Dipyridoxyl; Theoretical
类别
资金
- Islamic Azad University, Mashhad Branch
Three N,N'-dipyridoxyl Schiff bases (L1, L2 and L3) have been newly synthesized and characterized by IR, H-1 NMR, mass spectrometry and elemental analysis. Their optimized geometries together with the theoretical assignment of the vibrational frequencies and the H-1 NMR chemical shifts of them have been computed by using density functional theory (DFT) method. In the optimized structures of the Schiff bases, two pyridine rings are not in a same plane; however the substitutions are essentially in the same plane with the pyridine rings. Also, the benzene ring(s) in the bridge region is (are) not in the same plane with the pyridine rings and azomethine moieties. In all the species, engagement in intramolecular-hydrogen bonds causes to weakness of the phenolic O-H bonds. Consistency between the theoretical results and experimental evidence confirms suitability of the optimized geometries for the synthesized Schiff bases. (C) 2011 Elsevier B.V. All rights reserved.
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