Natural bond orbital analysis, electronic structure, non-linear properties and vibrational spectral analysis of L-histidinium bromide monohydrate: A density functional theory

作者：Sajan D^*; Joseph Lynnette; Vijayan N; Karabacak M

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2011, 81(1): 85-98.

DOI：10.1016/j.saa.2011.05.052

• NIR-FT-Raman
• FT-IR
• UV-vis
• Density functional theory
• NBO
• Intramolecular charge transfer

The spectroscopic properties of the crystallized nonlinear optical molecule L-histidinium bromide monohydrate (abbreviated as L-HBr-mh) have been recorded and analyzed by FT-IR, FT-Raman and UV techniques. The equilibrium geometry, vibrational wavenumbers and the first order hyperpolarizability of the crystal were calculated with the help of density functional theory computations. The optimized geometric bond lengths and bond angles obtained by using DFT(B3LYP/6-311++G(d,p)) show good agreement with the experimental data. The complete assignments of fundamental vibrations were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The natural bond orbital (NBO) analysis confirms the occurrence of strong intra and intermolecular N-H center dot center dot center dot O hydrogen bonding.

• 出版日期2011-10-15