• S.Prathap
• R.Subaranjani
• M.Victor Antony Raj

New organic NLO materials are most needed in the field of Laser and technology. Experimental authentication for theoretical predictions is an important scenario in the field of research. L – PROLINIUM PICRATE (LPOP) is a new NLO material synthesized and grown as good quality single crystal. LPOP molecule is simulated using Gaussian 09 software package and its structural, Vibrational, First order Hyperpolarizability the HOMO-LUMO gap are calculated then the results are compared with experimentally obtained values. It is found that LPOP crystallizes in monoclinic system with P21 space group. Theoretically calculated Bond lengths and angles coincide well with experimentally obtained results. The Vibrational assignment for the functional groups of the molecule proves the structural stability of the molecule. The first order hyperpolarizability of LPOP is calculated as 9.567007 x 10-30 esu and the calculated energy value of HOMO - LUMO gap is found to be -0.1943 a.u (5.287 eV).

LPOP, NLO, Hyperpolarizability, HOMO-LUMO

"EXPERIMENTAL AND COMPUTATIONAL STUDIES ON L – PROLINIUM PICRATE ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.5, Issue 11, page no.581-587, November-2018, Available :http://www.jetir.org/papers/JETIR1811776.pdf

"EXPERIMENTAL AND COMPUTATIONAL STUDIES ON L – PROLINIUM PICRATE ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.5, Issue 11, page no. pp581-587, November-2018, Available at : http://www.jetir.org/papers/JETIR1811776.pdf