Abstract
The FT-IR and FT-Raman spectra of (E)-1-(4-flourobenzylidene)urea (4FBU) was recorded and analyzed. The optimized geometrical parameters were calculated. The complete vibrationally assignments were performed based on PED analysis with the help of SQM method. NBO analysis was carried out to explore the various conjucative/hyperconjucative interactions within the molecule and their second-order stabilization energy. The HOMO and LUMO energy gap was studied. All theoretical calculations were performed based on B3LYP/6-31G (d,p) level of theory. The first order hyperpolarizability (β0) and related properties (β, α0, Δα) of 4FBU were calculated. Besides, FMOs, MEP, Mulliken atomic charges and various thermodynamic parameters such as entropy, heat capacity and enthalpy were also calculated.
Highlights
The >C=NH-group is present in Schiff base organic molecules are of fundamental importance
Numerous studies on Schiff base hydrazones of pyridoxal phosphate, and its analogous have been reported to understanding the mechanism of action for vitamin B6 containing free ligand
The π-electron cloud movement from donor to acceptor can make the molecule highly polarized and causes ICT, which is responsible for the NLO activity of 4FBU molecule
Summary
The >C=NH-group is present in Schiff base organic molecules are of fundamental importance. They have got extensive application in biological and industrial fields. Schiff base metal complexes have applications in the areas from material science to biological sciences. They have been widely studied because they have anticancer and herbicidal applications (Cozzi, 2004; Chandra and Sangeetika, 2004). Dincalpa et al 2010 synthesized a series of new azo dyes containing salicylal dimine with different electron-withdrawing groups. They studied the absorption and emission spectra of the synthesized salicylal dimine-based azo ligands in five solvents of different polarities. The intra-molecular studies are made over to interpret the properties of the molecule
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