Experimental and DFT study of pyrazinamide (original) (raw)

Chemical Physics, 2005

Abstract

In this work, we report a combined experimental and theoretical study on molecular structure and vibrational properties of pyrazinamide (PZA) molecule, with particular emphasize on its intermolecular hydrogen bonds (HBs). FT-IR/ATR, Raman and NMR spectroscopic techniques were coupled with theoretical calculations performed at B3LYP and BLYP levels of theory, in conjunction with 6-31G(d) and cc-pVDZ basis sets. The influence of

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