Heterogeneous Diels–Alder catalysis for biomass-derived aromatic compounds

AE Settle, L Berstis, NA Rorrer, Y Roman-Leshkóv… - Green …, 2017 - pubs.rsc.org
In this tutorial review, we provide an overview of heterogeneous Diels–Alder catalysis for the
production of lignocellulosic biomass-derived aromatic compounds. Diels–Alder reactions …

Electrophilicity index revisited

R Pal, PK Chattaraj - Journal of Computational Chemistry, 2023 - Wiley Online Library
This review aims to be a comprehensive, authoritative, critical, and accessible review of
general interest to the chemistry community; because the electrophilicity index is a very …

Quantum chemical studies on the corrosion inhibition of some sulphonamides on mild steel in acidic medium

T Arslan, F Kandemirli, EE Ebenso, I Love, H Alemu - Corrosion Science, 2009 - Elsevier
Quantum chemical calculations using the density functional theory (DFT) and some semi-
empirical methods were performed on four sulphonamides (sulfaguanidine, sulfamethazine …

Why and when is electrophilicity minimized? New theorems and guiding rules

L von Szentpály, S Kaya… - The Journal of Physical …, 2020 - ACS Publications
We investigate the physical basis, validity, and limitations of the minimum electrophilicity
principle, MEP, which postulates that the sum of the electrophilicity indices,∑ ω, of the …

<? ACS-CT-START-Insert?> Update 2 of:<? ACS-CT-END-Insert?> Electrophilicity Index

PK Chattaraj… - Chemical …, 2011 - ACS Publications
Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …

Conceptual, qualitative, and quantitative theories of 1, 3‐dipolar and diels–alder cycloadditions used in synthesis

DH Ess, GO Jones, KN Houk - Advanced Synthesis & Catalysis, 2006 - Wiley Online Library
The application and performance of conceptual and qualitative theories and quantitative
quantum mechanical methods to the study of mechanism, reactivity, and selectivity of 1, 3 …

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

EE Ebenso, T Arslan, F Kandemi̇rlı… - … Journal of Quantum …, 2010 - Wiley Online Library
Density functional theory (DFT) at the B3LYP/6‐31G (d, p) and BP86/CEP‐31G* basis set
levels and ab initio calculations using the RHF/6‐31G (d, p) methods were performed on …

Novel synthesized Schiff Base-based cationic gemini surfactants: Electrochemical investigation, theoretical modeling and applicability as biodegradable inhibitors for …

HM Abd El-Lateef, KA Soliman, AH Tantawy - Journal of Molecular Liquids, 2017 - Elsevier
Three novel Schiff base compounds were synthesized and characterized using
spectroscopic methods (FT-IR, 1 H NMR and 13 C NMR). Their critical micelle …

The adsorption of chlorofluoromethane on pristine, and Al-and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study

M Doust Mohammadi, HY Abdullah - Journal of Molecular Modeling, 2020 - Springer
In the present investigation, the feasibility of detecting the chlorofluoromethane (CFM) gas
molecule onto the outer surface of pristine single layer boron nitride nanosheet (BNNS), as …

An Ultimate Investigation on the Adsorption of Amantadine on Pristine and Decorated Fullerenes CX (XSi, Ge, B, Al, Ga, N, P, and As): A DFT, NBO, and QTAIM …

MD Mohammadi, IH Salih… - Journal of Computational …, 2021 - World Scientific
In this investigation, the feasibility of detecting the amantadine (AMD) molecule onto the
outer surface of pristine fullerene (C 6 0), as well as C 5 9 X (X= Si, Ge, B, Al, Ga, N, P, and …