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 82
- Downloads 0
Low temperature resistivity anomalies in Pr-based nano-manganites
The low-temperature electronic transport behavior of under doped polycrystalline Pr0.8Sr0.2MnO3 (PSMO) manganite nanoparticles (down to 40 nm), have been investigated in the presence of applied external magnetic fields (...
Isle of Man, Galapagos and sunspot data show net cooling hid double exponential ocean warming danger: +3°C in 2014, +4°C likely by 2016.
Anthropogenic global warming (AGW) heat is trapped by the greenhouse gas (GHG) blanket, and the ocean surface layer. It is 93% in the ocean and drives atmospheric warming. The 111-year mean daily surface temperatures are...
What drives our brain? PFO as a physical being outside our universe
Local functions of the brain can be complemented by other parts by training, even if they were lost by an accident such as external injury and internal bleeding. This is the dynamical redistribution of functions inside t...
Controlled-scattering resonances in a spherical potential well
Understanding of collision processes is required in designing robust nano-particles for future applications. This study proposes a technique for controlling scattering resonances by using the tuning of well parameters to...
MILD HYDROTHERMAL SYNTHESIS, CRYSTAL STRUCTURE AND MORPHOLOGY OF LiV2O5
Anode materials with high storage capacity and high power density attract considerable interest because of recent advances in Li-ion battery used electronic devices. Vanadium based oxides are the one possible group. LiV2...