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 …
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 …
Quantum chemical studies on the corrosion inhibition of some sulphonamides on mild steel in acidic medium
Quantum chemical calculations using the density functional theory (DFT) and some semi-
empirical methods were performed on four sulphonamides (sulfaguanidine, sulfamethazine …
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 …
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 …
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 …
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 …
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 …
Three novel Schiff base compounds were synthesized and characterized using
spectroscopic methods (FT-IR, 1 H NMR and 13 C NMR). Their critical micelle …
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 …
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 …
outer surface of pristine fullerene (C 6 0), as well as C 5 9 X (X= Si, Ge, B, Al, Ga, N, P, and …