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 …

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 …

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 …

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 …

A molecular electron density theory study of the participation of tetrazines in aza-Diels–Alder reactions

LR Domingo, M Ríos-Gutiérrez, P Pérez - RSC advances, 2020 - pubs.rsc.org
The reactions of eight tetrazines of increased electrophilic character with nucleophilic
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 …

Advances in Diels–Alder/aromatization of biomass furan derivatives towards renewable aromatic hydrocarbons

Z Li, Y Jiang, Y Li, H Zhang, H Li, S Yang - Catalysis Science & …, 2022 - pubs.rsc.org
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 …

<? 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 …

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 …