Original Articles: 2013 Vol: 5 Issue: 5
Theoretical study of structures, IR and NMR of some aliphatic hydrazones derived from aliphatic aldehydes and hydrazine by DFT method
Aliphatic hydrazones are represented by a general formula RCH=N-NH2 , Where R= H ; -CH3 ; -C2H5 ,have been theoretically studied. The theoretical calculations were carried out using DFT method at B3LYP theory level and 6- 31G(d,p) basis set.The bond lengths and bond angles ,charges on the atoms ,and dipole moments were determined as wellas HOMO and LUMO energies ,IR and NMR data were predicted, discussed and compared to the corresponding values for related compounds. The results showed that these compounds are mainly exist in trans form , and the bond lengths of C=N and N-N are 1.2809 and 1.3405 AÃ‚Â° respectively for formaldehyde hydrazone. Nitrogen NMR chemical shifts are 105 and 340 ppm due to NH2 and C=N respectively. The two NH2 protons are maqnetically not equivalent.