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Experimental and DFT study of pyrazinamide by V. Chiş; A. Pîrnaˇu; T. Jurcaˇ; M. Vasilescu; S. Simon; O. Cozar; L. David is a Physics and Astronomy article available to read on EtoBox.

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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 intermolecular interactions effects on molecular properties have been considered by calculations performed on PZA dimer. The theoretical geometrical parameters (i.e. bond length: 2.895 A ̊and bond angle: 178.4°of the intermolecular HB are in excellent agreement with the experiment and suggest a moderate, mostly electrostatic interaction. This is also sustained by the calculated intermolecular interaction energy of 13.82 kcal/mol which is in line with the corresponding values for the strongly bound HB dimers formed by N-HÁ Á ÁC@O bonds. All the experimental vibrational bands have been discussed and assigned to normal modes or to combinations and overtones on the basis of B3LYP and BLYP calculations. With respect to the study of Kalkar et al. and Wang et al. [

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Author

V. Chiş; A. Pîrnaˇu; T. Jurcaˇ; M. Vasilescu; S. Simon; O. Cozar; L. David

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0301-0104)

Published

2005

Language

EN

Field

Physics and Astronomy (Physical Sciences)