Applications of the conceptual density functional theory indices to organic chemistry reactivity
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have
become a powerful tool for the semiquantitative study of organic reactivity. A large number of …
become a powerful tool for the semiquantitative study of organic reactivity. A large number of …
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
AD Bochevarov, E Harder, TF Hughes… - … Journal of Quantum …, 2013 - Wiley Online Library
Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …
predictions for molecular systems of medium and large size. Jaguar focuses on …
Development and potential performance of prepolymer in corrosion inhibition for carbon steel in 1.0 M HCl: Outlooks from experimental and computational …
Diglycidyl amino benzene (DGAB) epoxy prepolymer was investigated using Fourier
transform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopy. Then, we …
transform infrared (FTIR) and nuclear magnetic resonance (NMR) spectroscopy. Then, we …
Insight into the corrosion inhibition of novel macromolecular epoxy resin as highly efficient inhibitor for carbon steel in acidic mediums: Synthesis, characterization …
The present work aimed to investigate the corrosion behaviour of carbon steel (CS) in
hydrochloric acid and sulfuric acid solutions (1 M HCl and 0.5 MH 2 SO 4) in the presence of …
hydrochloric acid and sulfuric acid solutions (1 M HCl and 0.5 MH 2 SO 4) in the presence of …
Novel Schiff-base molecules as efficient corrosion inhibitors for mild steel surface in 1 M HCl medium: experimental and theoretical approach
In order to evaluate the effect of the functional group present in the ligand backbone towards
corrosion inhibition performances, three Schiff-base molecules namely,(E)-4-((2-(2, 4 …
corrosion inhibition performances, three Schiff-base molecules namely,(E)-4-((2-(2, 4 …
Effect of electron donating functional groups on corrosion inhibition of mild steel in hydrochloric acid: Experimental and quantum chemical study
The corrosion inhibition performance of three triazine derivatives namely 4-((2-(5, 6-diphenyl-
1, 2, 4-triazin-3-yl) hydrazineylidene) methyl)-N, N-dimethylaniline (HT-1), 3-(2-(4 …
1, 2, 4-triazin-3-yl) hydrazineylidene) methyl)-N, N-dimethylaniline (HT-1), 3-(2-(4 …
Density functional theory and molecular dynamics simulation study on corrosion inhibition performance of mild steel by mercapto-quinoline Schiff base corrosion …
Corrosion inhibition mechanism of two mercapto-quinoline Schiff bases, eg., 3-
((phenylimino) methyl) quinoline-2-thiol (PMQ) and 3-((5-methylthiazol-2-ylimino) methyl) …
((phenylimino) methyl) quinoline-2-thiol (PMQ) and 3-((5-methylthiazol-2-ylimino) methyl) …
Understanding the local reactivity in polar organic reactions through electrophilic and nucleophilic Parr functions
Building upon our recent studies devoted to the bonding changes in polar reactions [RSC
Advances, 2012, 2, 1334 and Org. Biomol. Chem., 2012, 10, 3841], we propose herein two …
Advances, 2012, 2, 1334 and Org. Biomol. Chem., 2012, 10, 3841], we propose herein two …
Adsorption and corrosion inhibition effect of Schiff base molecules on the mild steel surface in 1 M HCl medium: a combined experimental and theoretical approach
Corrosion inhibition performance of 2-(2-hydroxybenzylideneamino) phenol (L1), 2-(5-
chloro-2-hydroxybenzylideneamino) phenol (L2) and 2-(2-hydroxy-5-nitrobenzylideneamino …
chloro-2-hydroxybenzylideneamino) phenol (L2) and 2-(2-hydroxy-5-nitrobenzylideneamino …
Evaluating electronic structure of quinazolinone and pyrimidinone molecules for its corrosion inhibition effectiveness on target specific mild steel in the acidic medium …
The quantum chemical calculations, based on density functional theory, have been
implemented to explore the corrosion inhibition mechanism and the corresponding inhibition …
implemented to explore the corrosion inhibition mechanism and the corresponding inhibition …