Vibrational spectra and analysis of acetohydrazide CH3-CO-NH-NH2.
The structural stability of acetohydrazide CH(3)-CO-NH-NH(2) was investigated by DFT-B3LYP and ab initio MP2 calculations with 6-311+G** basis set. The C-N rotational barrier in the molecule was calculated to be about 26 kcal/mol that suggested the planar sp(2) nature of the nitrogen atom of the central NH moiety. The N atom of the terminal NH(2) group was predicted to highly prefer the pyramidal sp(3) structure with an inversion barrier of about 7-8 kcal/mol. The molecule was predicted to have a trans-syn (N-H bond is trans with respect to CO bond and NH(2) moiety is syn to C-N bond) conformation as the lowest energy structure. The vibrational frequencies were computed at B3LYP level of theory and normal coordinate calculations were carried out for the trans-syn acetohydrazide. Complete vibrational assignments were made on the basis of normal coordinate analyses and experimental infrared and Raman data.
Badawi
Hassan M
HM
Department of Chemistry, King Fahd University of Petroleum & Minerals, Dhahran 31261, Saudi Arabia. hbadawi@kfupm.edu.sa
D001386:Azides / Q000032:analysis* / Q000737:chemistry; D008956:Models, Chemical; D008968:Molecular Conformation; D009584:Nitrogen / Q000737:chemistry; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman
D001386:Azides; D009584:Nitrogen