期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 78, 期 2, 页码 670-675出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2010.11.045
关键词
FT-IR; (1)H NMR; (13)C NMR; Ab initio HF; DFT
类别
The Fourier transform infrared spectra, (1)H NMR and (13)C NMR spectra of 2-furoic hydrazide have been recorded. Optimized geometry, frequency and intensity of the vibrational bands of 2-furoic hydrazide were obtained by the density functional theory (OFT) and ab initio levels of theory and also (1)H NMR, (13)C NMR chemical shifts were calculated using 6-31G+(d,p) basis sets. The theoretical values were compared with experimental values. (C) 2010 Elsevier B.V. All rights reserved.
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