Theoretical Study of (Rs) - (4-Bromophenyl) (Pyridine-2yl) Methanol Using Density Functional Theory
Journal Title: International Journal of Physics and Research (IJPR) - Year 2017, Vol 7, Issue 5
Abstract
At B3LYP/6-311+G (d, p) level, a theoretical study of (RS)-(4-bromophenyl) (pyridine-2yl) methanol was carried out using density functional theory (DFT). Calculation has also been made by theoretical IR and normal mode analysis of title compound. To understand the molecules’ active sites, which are under study, the structure activity relationship based on the study of molecular electrostatic potential map of (RS)-(4-bromophenyl) (pyridine-2yl) methanol and frontier orbital gap was used.
Authors and Affiliations
Sanjeev Kumar Trivedi
Keywords
Related Articles
- EP ID EP244954
- DOI -
- Views 126
- Downloads 0
NUMERICALCALCULATIONS OF THE WIGNER ROTATION
We have introduced the Wigner rotation. We represented special and most general Lorentz transformations. The velocity addition formula for special and most general Lorentz transformations are clearly explained. We have d...
Theoretical Study of (Rs) - (4-Bromophenyl) (Pyridine-2yl) Methanol Using Density Functional Theory
At B3LYP/6-311+G (d, p) level, a theoretical study of (RS)-(4-bromophenyl) (pyridine-2yl) methanol was carried out using density functional theory (DFT). Calculation has also been made by theoretical IR and normal mode a...
Synthesis, Growth, Structural, Spectral, Optical and Thermal Properties of Lithium Nitrate Doped Thiourea Crystal
In the current work is concerned with the analysis of Thiourea Lithium Nitrate Crystals have been grown and distinct characterization techniques are examined from the slow evaporation way of low temperature solution grow...
Interpretation of Varying Characteristics of Thermopowers of Silver – Samples at Low Temperature
Thermopowers of Silver samples with varying amount of twisting show-varying characteristics in respect of temperature variation and magnitude at low temperature, as reported in the literature. These characteristics are i...
Morphing of Aircraft Wing Accompanying Electrorheological Fluid Controlled Actuators
Electro-rheological fluid (ER) technology is an old ‘‘newcomers’’ coming to the market at high speed. Various industries including the automotive industry, production sector, and robotics are full of potential ER fluid a...