The Pauli repulsion-lowering concept in catalysis
TA Hamlin, FM Bickelhaupt… - Accounts of Chemical …, 2021 - ACS Publications
Conspectus Organic chemistry has undoubtedly had a profound impact on humanity. Day in
and day out, we find ourselves constantly surrounded by organic compounds …
and day out, we find ourselves constantly surrounded by organic compounds …
Heterogeneous Diels–Alder catalysis for biomass-derived aromatic compounds
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 …
production of lignocellulosic biomass-derived aromatic compounds. Diels–Alder reactions …
Update 1 of: electrophilicity index
PK Chattaraj, DR Roy - Chemical reviews, 2007 - 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 …
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …
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 …
general interest to the chemistry community; because the electrophilicity index is a very …
A molecular electron density theory study of the participation of tetrazines in aza-Diels–Alder reactions
The reactions of eight tetrazines of increased electrophilic character with nucleophilic
tetramethyl ethylene (TME) and with electrophilic tetracyanoethylene (TCE) have been …
tetramethyl ethylene (TME) and with electrophilic tetracyanoethylene (TCE) have been …
[PDF][PDF] A useful classification of organic reactions based on the flux of the electron density
LR Domingo, M Ríos-Gutiérrez - Sci. Rad, 2023 - researchgate.net
A useful classification of polar organic reactions in Forward Electron Density Flux (FEDF)
and Reverse Electron Density Flux (REDF), based on the unambiguously analysis of the …
and Reverse Electron Density Flux (REDF), based on the unambiguously analysis of the …
Advances in Diels–Alder/aromatization of biomass furan derivatives towards renewable aromatic hydrocarbons
The effective upgrading of renewable resources into high value-added chemicals is of great
significance to achieve sustainable economic development as well as the practical …
significance to achieve sustainable economic development as well as the practical …
<? 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 …
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
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 …
quantum mechanical methods to the study of mechanism, reactivity, and selectivity of 1, 3 …
Identifying the most energetic electrons in a molecule: The highest occupied molecular orbital and the average local ionization energy
FA Bulat, JS Murray, P Politzer - Computational and Theoretical Chemistry, 2021 - Elsevier
The site of the greatest electronic density of the highest occupied molecular orbital (HOMO)
is often taken to be the location of the most energetic electrons in a molecule, and thus the …
is often taken to be the location of the most energetic electrons in a molecule, and thus the …