Vibrational spectroscopic studies and DFT computation of the nonlinear optical molecule L-Valinium formate
T Joselin Beaula1, D Manimaran2, I Hubert Joe2
1Department of Physics and Research Centre, Women's Christian College, Nagercoil, Tamil Nadu 629 001, India.
Abstract:
The Fourier Transform Infrared and Raman spectra of the L-Valinium formate have been recorded and analyzed. The assignments of the bands of the vibrational spectra have been carried out with the aid of Normal Coordinate Analysis following the calculated quantum mechanical force field methodology. Optimized geometry of the molecule has computed using of Density Functional Theory method. Natural Bond Orbital Analysis, Mulliken's net charges and the atomic natural charges are also predicted. HOMO and LUMO energy gap value suggest the possibility of charge transfer within the molecule. The thermodynamic properties at different temperatures are also calculated.
More Related Videos
Related Concept Videos
UV–Vis Spectroscopy: Molecular Electronic Transitions
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
UV–Vis Spectroscopy of Conjugated Systems
One of the factors influencing λmax is...
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to...
Molecular Spectroscopy: Absorption and Emission
Raman Spectroscopy Instrumentation: Overview
The monochromatic laser source, typically using visible or near-infrared radiation, generates a highly focused beam of light. This light interacts with the molecules of the sample, scattering some of the light. Liquid and gaseous samples are usually tested in ordinary glass capillaries, while solids can be analyzed as powders packed in capillaries or as potassium...


