Theoretical investigation of geometric and spectroscopic properties of P-[N,N-biss(2-chloroethyl),amino]benzaldehyde-4-phenl thosemicarbazon

With the help of Gaussian 09W and Gaussian View 5 package program, structural parameters of p [N,N-bis (2-chloroethyl) amino] benzaldehyde -4- phenyl thiosemicarbazonemolecule in the most steady state such as bond length and bond angle have been calculated through performed geometric optimization and by using B3LYP and PBEPBE methods and 6-311 ++ G (d, p) basic set. Then vibrational spectrum has been constructed and detailed assignments of vibrational modes have been carried out. 13C and 1H NMR chemical shifts have been calculated and the structural analysis have been investigated with the help of the vibrational spectrum. The obtained data have been compared with experimental results. Nonlinear optical properties (NLO) of the molecule have been observed and natural bond orbital (NBO) analysis have been performed. Optical parameters have been examined.