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
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 …