Theoretical Analysis of L-proline Trichloroacetate Optical Materials

Xiaojing Liu, Xin Sun

Abstract


The optimized molecular structure, natural bond orbitals (NBO) analysis, HOMO-LUMO analysis and nonlinear optical properties of the L-proline trichloroacetate molecule have been calculated by the density functional theory (DFT) method using the B3LYP function with the 6-31G(d) basis set.


DOI
10.12783/dtetr/apetc2017/11197

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