Experimental and Theoretical (ab initio and DFT) Analysis of UV-Vis Spectra, Thermodynamic Functions and Non-linear Optical Properties of 2-Chloro-3,4-Dimethoxybenzaldehyde
Journal Title: JOURNAL OF ADVANCES IN PHYSICS - Year 0, Vol 8, Issue 2
Abstract
In the present work, UV- Visible spectra of 2-Chloro-3,4-Dimethoxybenzaldehyde (2,3,4-CDMB) compound have been carried out experimentally and theoretically. The ultraviolet absorption spectrum of title compound in three solvents (Acetone, Diethyl Ether, CCl4) of different polarity were examined in the range of 200 500 nm. The structure of the molecule was optimized and the structural characteristics were determined by HF and DFT (B3LYP) methods with 6-31+G(d,p) and 6-311++G(d,p) as basis sets. The excitation energy, wavelength corresponds to absorption maxima () and oscillator strength (f) are calculated by Time-Dependent Density Functional Theory (TD-DFT) using B3LYP/6-31+G(d,p) and B3LYP/6-311++G(d,p) as basis sets. The electric dipole moment (μ), polarizability (α) and the first hyperpolarizability (β ) have been computed to evaluate the non-linear optical (NLO) response of the investigated compound by HF and DFT (B3LYP) with already mentioned basis sets. Thermodynamic functions of the title compound at different temperatures were also calculated.
Authors and Affiliations
sarvendra kumar, Rajesh Kumar, Jayant Teotia, M. K. Yadav
Keywords
Related Articles
- EP ID EP653786
- DOI 10.24297/jap.v8i2.1519
- Views 78
- Downloads 0
Atomic disruption beam theory
In this paper, I discuss the theory behind the use of a dense, concentrated neutron particle-based beam. I look at the particle based physics behind such a beam, when it is focused against solid material matter. Although...
Is Gravity, The Curvature of Spacetime or A Quantum Phenomenon?
Gravity is the curvature of spacetime, the structural property of static gravitational field, a geometric field, in curved coordinates, according the functions guv, that express geometric relations. Course, general relat...
By A Law of Motion into The Cause of Gravity
This is an essay written by me when I was yet in my younger years, since then I have simplified the same in several other papers. It intrigues me in my old age now to behold my state of mind in those days long ago. This...
Satalitic Magnetospheric Catalyzation
This theory states that in crossing between the Earth and the Sun (non-eclipse), charged molecules absorb the Solar Magnetic Field, creating an oscillation in its intensity that pushes Electrons in the core of ou...
Acceleration of Radiative Decay of Photon Counts With Increasing Numbers of Measurement Units: A Potential Large Scale Negative Zeno Effect That Matches With Lorentz Contraction and Photon Acceleration Durations
The reverse Zeno effect whereby an unstable quantum state associated with radiative decay is accelerated by frequent measurements was demonstrated experimentally for numbers of spontaneous photons in a 3 m3 hyperdark ch...