Natural bond orbital analysis, electronic structure, non-linear properties and vibrational spectral analysis of
D Sajan1, Lynnette Joseph, N Vijayan
1Department of Physics, Bishop Moore College, Mavelikara, Alappuzha 690110, Kerala, India. drsajanbmc@gmail.com
Abstract:
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⋯O hydrogen bonding.
Related Concept Videos
Molecular Orbital Theory II
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...
Valence Bond Theory
Valence Bond Theory
MO Theory and Covalent Bonding
Hybridization of Atomic Orbitals I


