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 …
The nucleophilicity N index in organic chemistry
LR Domingo, P Pérez - Organic & biomolecular chemistry, 2011 - pubs.rsc.org
The nucleophilicity N index (J. Org. Chem. 2008, 73, 4615), the inverse of the
electrophilicity,, and the recently proposed inverse of the electrodonating power,,(J. Org …
electrophilicity,, and the recently proposed inverse of the electrodonating power,,(J. Org …
Inhibition of free radical polymerization: a review
IM Maafa - Polymers, 2023 - mdpi.com
Polymerization reactions have caused several severe accidents in the past since they are
prone to runaways due to their highly exothermic and auto-accelerating nature. The heat …
prone to runaways due to their highly exothermic and auto-accelerating nature. The heat …
Novel activated carbon derived from a sustainable and low-cost palm leaves biomass waste for tetracycline removal: Adsorbent preparation, adsorption mechanisms …
Palm leave biomass waste was converted into a new activated carbon through facile
chemical activation and pyrolysis. The prepared activated carbon (KAC) was characterized …
chemical activation and pyrolysis. The prepared activated carbon (KAC) was characterized …
Molecular docking, molecular dynamics simulations and reactivity, studies on approved drugs library targeting ACE2 and SARS-CoV-2 binding with ACE2
The recent new contagion coronavirus 2019 (COVID-19) disease is a new generation of
severe acute respiratory syndrome coronavirus-2 SARS-CoV-2 which infected millions …
severe acute respiratory syndrome coronavirus-2 SARS-CoV-2 which infected millions …
Integrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target
S Anandan, HG Gowtham, CS Shivakumara… - Scientific Reports, 2022 - nature.com
Cladosporium spp. have been reported for their great diversity of secondary metabolites
which represent as a prominent base material for verifying the biological activities. Several …
which represent as a prominent base material for verifying the biological activities. Several …
Electrophilicity and nucleophilicity scales at different DFT computational levels
M Ríos‐Gutiérrez, A Saz Sousa… - Journal of Physical …, 2023 - Wiley Online Library
The reference electrophilicity and nucleophilicity scales established at the B3LYP/6‐31G (d)
level are herein extended by least squares regressions to the most common DFT …
level are herein extended by least squares regressions to the most common DFT …
Thermodynamic and reactivity descriptors Studies on the interaction of Flutamide anticancer drug with nucleobases: A computational view
M Kamel, K Mohammadifard - Chemical Review and Letters, 2021 - chemrevlett.com
In this work, the interaction between Flutamide (FLU) anticancer drug with nucleobases such
as cytosine, thymine, uracil, and adenine was studied by density functional theory (DFT) …
as cytosine, thymine, uracil, and adenine was studied by density functional theory (DFT) …
The Participation of 3,3,3-Trichloro-1-nitroprop-1-ene in the [3 + 2] Cycloaddition Reaction with Selected Nitrile N-Oxides in the Light of the Experimental and MEDT …
The regioselective zw-type [3+ 2] cycloaddition (32CA) reactions of a series of aryl-
substituted nitrile N-oxides (NOs) with trichloronitropropene (TNP) have been both …
substituted nitrile N-oxides (NOs) with trichloronitropropene (TNP) have been both …
Antiviral docking analysis, semisynthesis and mechanistic studies on the origin of stereo-and chemoselectivity in epoxidation reaction of α′-trans-Himachalene
H Raji, AO Aitouna, A Barhoumi, A Chekroun… - Journal of Molecular …, 2023 - Elsevier
Epoxides are of great commercial relevance in several businesses due to their unique
attributes. The epoxide C 15 H 22 O was synthesized via epoxidizing the α'-trans …
attributes. The epoxide C 15 H 22 O was synthesized via epoxidizing the α'-trans …