Author(s)

V. Duraisamy Nadhiya¹, Rathinam Kumaresan²

¹Research Department of Physics, Kongunadu Arts and Science College (Autonomous), Coimbatore, India.
²Research Department of Physics, Government Arts College (Autonomous), Coimbatore, India.

A series of substituted 2-(2-hydroxyphenylimino) phenolic (salen) derivatives (1-4) have been synthesized and their structures of obtained compound were characterized by analytical, FT-IR, UV-Vis and ¹³C{¹H}-NMR experimentally. The geometry structure optimization, frequencies (IR), NMR, electronic character, frontier molecular orbital (HOMO-LUMO) and first static hyperpolarizability (β_tot) studies of reported compounds were calculated using DFT with B3LYP/6-311G(d,p) level of theory. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule and from the MEP, the molecular stability and bond strength have been explained. In addition to that influence of energy gap (?E_gap) between the HOMO-LUMO orbitals on the first static hyperpolarizability (β_tot), we calculated the ?E_gap for all the salen compounds. These results reveals that the smaller HOMO-LUMO ?E_gap is, larger the β_tot is.

Salen, PES, HOMO-LUMO, MEP, ?E_gap, Hyperpolarizability

Nadhiya, V. and Kumaresan, R. (2017) Combined Experimental and Computational Investigation of 2-(2-Hydroxyphenylimino) Phenolic Derivatives: Synthesis, Molecular Structure and NLO Studies. International Journal of Organic Chemistry, 7, 185-217. doi: 10.4236/ijoc.2017.72015.