P. Muthuraja, T. Shanmugavadivu, T. Beaula
2018
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0
Influential Citations
20
Citations
Journal
Chemical Physics Letters
Abstract
Abstract N-p-tolyl-5-oxo pyrrolidine-3-carboxylic acid (TOPCA) was synthesized by Michael addition-cyclo condensation. The molecular structure of TOPCA was optimized by B3LYP method with 6-311G(d,p) and aug-cc-pVDZ (Dunning) basis sets as well as CAM-B3LYP method with 6-311G(d,p) basis set. In addition, MEP, CHELPG and NBO analyses were carried out to understand the influence of hydrogen bonding interactions. The molecular structure of TOPCA is governed by intramolecular hydrogen bonding interactions (C H…O) which influence charge transfer in TOPCA. The C H…O interactions stimulate the emission property of TOPCA excited at 380 nm. Intramolecular H- bonding and charge transfer induce the second hyperpolarizability in TOPCA.