Molecular Structure, Vibrational Spectra, Theoretical NBO and HOMO-LUMO Analysis of Bi-Glycine Hydrobromide by DFT Method

Abstract

An organic non linear optical material of bi-glycine hydrobromide was successfully grown by slow evaporation method. The optimized molecular geometry, harmonic vibrational spectra, natural bond orbital (NBO) analysis, highest occupied molecular orbital and lowest un occupied molecular orbital, milliken atomic charge, thermodynamic properties of zero-point vibrational energies, rotational constants, dipole moment, entropies were calculated for the title compound by density functional B3LYP method with 6.31 ++G(d,p) basis set using Gaussion 03 W program program package on a intel core i3/1.6 GHz personal computer. We also recorded the FT-IR, FT Raman spectra of bi-glycine hydrobromide at room temperature.

Optimization of ultrasonic pretreatment and analysis of chlorogenic acid in potato leaves

“…2 b, c, presented the usual pattern of frontier molecular orbital in complex. These results included the highest occupied (HOMO) and the lowest unoccupied (LUMO) molecular orbitals for each cluster, which could show the coordination and stability of molecules 20 . The molecule had C1 symmetry.…”

“…Figure 3 a shows the infrared spectrum of CA fitted by the harmonic vibrational spectra from Gauss03, and Fig. 3 b shows the extraction scheme 20 . Peak 1 indicates the C–H stretching vibration on the benzene ring, whereas peak 2 corresponds to the stretching vibration of the carbonyl group.…”