• C. Chelladurai
• Dr. V.D. Nadhiya
• Dr. N. Neelakandeswari
• Dr. A. Manimaran

Ab initio and DFT investigations on acetoacetanilidimine derivative viz., 3-((2-((2-hydroxy-3-methoxybenzylidene)amino)phenyl)imino)-N-phenylbutanamide by using B3LYP/6-311G(d,p) level of theory. The delocalization and mobility of electrons in the title compound was obtained from the geometry optimization, vibrational frequencies (IR), electronic transition, TD-DFTand NMR shielding tensors (13C and 1H). The chemical reactivity of the compound is studied by the simulation of molecular electrostatic potential surface, PES and FMO with molecular energy level diagram. The fundamental vibrational modes and wave numbers of acetoacetanilidimine derivative are characterized theoretically based on potential energy distribution. In addition to that, Mulliken Charges, APT charges and hyperpolarizability (tot) as NLO studies were also calculated.

Acetoacetanilidimine; MEP; TD-DFT; NMR shielding tensors; FMOs; hyperpolarizability.

"Ab initio and DFT investigations on Acetoacetanilidimine Derivative", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 6, page no.787-801, June 2019, Available :http://www.jetir.org/papers/JETIR1907L21.pdf

"Ab initio and DFT investigations on Acetoacetanilidimine Derivative", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 6, page no. pp787-801, June 2019, Available at : http://www.jetir.org/papers/JETIR1907L21.pdf