A simple method of identifying π orbitals for non-planar systems and a protocol of studying π electronic structure

T Lu, Q Chen - Theoretical Chemistry Accounts, 2020 - Springer
The characteristic of π electrons has a crucial role in determining various properties of
chemical systems, such as reactivity, aromaticity and spectroscopy. There are a large …

Wavefunction and reactivity study of benzo [a] pyrene diol epoxide and its enantiomeric forms

T Lu, S Manzetti - Structural Chemistry, 2014 - Springer
Benzo [a] pyrene is a known carcinogen, which derives from fossil fuel combustion, cigarette
smoke, and generic biomass combustion including traffic emissions. This potent carcinogen …

Synthesis, XRD, hirshfeld surface analysis, ESP, HOMO-LUMO, quantum chemical modeling and anticancer activity of di (p-methyl benzyl)(dibromo)(1, 10 …

KP Manoj, N Elangovan, S Chandrasekar - Inorganic Chemistry …, 2022 - Elsevier
The di (p-methyl benzyl)(dibromo)(1, 10-phenanthroline) tin (IV) complex (M2) was
synthesized and experimentally proved by FT-IR, FT-Raman, 1 HNMR, 13 CNMR, 119 …

Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions. A theoretical study

LR Domingo, E Chamorro, P Pérez - The Journal of organic …, 2008 - ACS Publications
The electrophilic/nucleophilic character of a series of captodative (CD) ethylenes involved in
polar cycloaddition reactions has been studied using DFT methods at the B3LYP/6-31G (d) …

Synthesis, spectral and quantum mechanical studies and molecular docking studies of Schiff base (E) 2-hydroxy-5-(((4-(N-pyrimidin-2-yl) sulfamoyl) phenyl) imino) …

N Elangovan, R Thomas, S Sowrirajan… - Journal of the Indian …, 2021 - Elsevier
A new Schiff base (E) 2-hydroxy-5-(((4-(N-pyrimidin-2-yl) sulfamoyl) phenyl) imino) methyl
benzoic acid (5FSADA) compound was synthesized by condensation of 5-formyl salicylic …

Strong correlation between electronic bonding network and critical temperature in hydrogen-based superconductors

F Belli, T Novoa, J Contreras-García, I Errea - Nature communications, 2021 - nature.com
By analyzing structural and electronic properties of more than a hundred predicted hydrogen-
based superconductors, we determine that the capacity of creating an electronic bonding …

Synthesis, spectral analysis, antibacterial activity, quantum chemical studies and supporting molecular docking of Schiff base (E)-4-((4-bromobenzylidene) amino) …

R Muthukumar, M Karnan, N Elangovan… - Journal of the Indian …, 2022 - Elsevier
A new Schiff base (E)-4-((4-bromobenzylidene) amino) benzenesulfonamide (M2) was
synthesized by the reaction between 4-bromobenzaldehyde and sulfanilamide followed by …

Synthesis, single crystal (XRD), Hirshfeld surface analysis, computational study (DFT) and molecular docking studies of (E)-4-((2-hydroxy-3, 5-diiodobenzylidene) …

N Elangovan, S Sowrirajan - Heliyon, 2021 - cell.com
Abstract The Schiff base (E)-4-((2-hydroxy-3, 5-diiodobenzylidene) amino)-N-(pyrimidine)-2-
yl) benzene sulfonamide (DIDA) compound was synthesis with condensation of 3, 5 …

Performance comparison of and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow

R Kingsbury, AS Gupta, CJ Bartel, JM Munro… - Physical Review …, 2022 - APS
Computational materials discovery efforts utilize hundreds or thousands of density functional
theory calculations to predict material properties. Historically, such efforts have performed …

Synthesis, spectral, structural features, electronic properties, biological activities, computational, wave function properties, and molecular docking studies of (E)-4 …

S Sowrirajan, N Elangovan, G Ajithkumar… - Journal of Molecular …, 2022 - Elsevier
Abstract Infrared, Raman, 1HNMR, 13CNMR, and VU-Visible spectroscopy have been used
to characterize the newly synthesized compound (E)-4-((perfluorophenyl) methylene) …