Literature DB >> 19702288

Net electrophilicity.

Pratim Kumar Chattaraj1, Arindam Chakraborty, Santanab Giri.   

Abstract

The concept of net electrophilicity (electroaccepting power relative to electrodonating power) is introduced. It provides expected trends in most cases. A net electrophilicity scale is presented. Various reactivity descriptors for 32 molecules are calculated at the B3LYP/6-311+G(d) level of theory. Profiles of net electrophilicity along the reaction paths of thermoneutral, exothermic, endothermic, and cycloaddition reactions are analyzed. Net electrophilicity often attains its minimum value for a stable state or a favorable reaction.

Year:  2009        PMID： 19702288     DOI： 10.1021/jp904674x

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN： 1089-5639            Impact factor:   2.781


  26 in total

1.  Computational nanochemistry study of the molecular structure and properties of ethambutol.

Authors:  Guillermo Salgado-Morán; Samuel Ruiz-Nieto; Lorena Gerli-Candia; Norma Flores-Holguín; Alejandra Favila-Pérez; Daniel Glossman-Mitnik
Journal:  J Mol Model       Date:  2013-05-26       Impact factor: 1.810

2.  Donation and back-donation analyzed through a charge transfer model based on density functional theory.

Authors:  Ulises Orozco-Valencia; José L Gázquez; Alberto Vela
Journal:  J Mol Model       Date:  2017-06-20       Impact factor: 1.810

3.  Blue M2: an intermediate melanoidin studied via conceptual DFT.

Authors:  Juan Frau; Daniel Glossman-Mitnik
Journal:  J Mol Model       Date:  2018-05-31       Impact factor: 1.810

4.  Local electrophilicity.

Authors:  Andrés Robles; Marco Franco-Pérez; José L Gázquez; Carlos Cárdenas; Patricio Fuentealba
Journal:  J Mol Model       Date:  2018-08-20       Impact factor: 1.810

5.  Global and local charge transfer in electron donor-acceptor complexes.

Authors:  Ulises Orozco-Valencia; José L Gázquez; Alberto Vela
Journal:  J Mol Model       Date:  2018-08-23       Impact factor: 1.810

6.  Computational chemistry of natural products: a comparison of the chemical reactivity of isonaringin calculated with the M06 family of density functionals.

Authors:  Daniel Glossman-Mitnik
Journal:  J Mol Model       Date:  2014-07-04       Impact factor: 1.810

7.  Photostability of Coumarin Laser Dyes - a Mechanistic Study Using Global and Local Reactivity Descriptors.

Authors:  Virendra R Mishra; Nagaiyan Sekar
Journal:  J Fluoresc       Date:  2017-02-17       Impact factor: 2.217

8.  A single theoretical descriptor for the bond-dissociation energy of substituted phenols.

Authors:  Carolina Aliaga; Iriux Almodovar; Marcos Caroli Rezende
Journal:  J Mol Model       Date:  2015-01-24       Impact factor: 1.810

9.  An integrated molecular modeling protocol for drug screening based on conceptual density functional theory and chemoinformatics for the study of marine cyclopeptides.

Authors:  Norma Flores-Holguín; Juan Frau; Daniel Glossman-Mitnik
Journal:  J Mol Model       Date:  2021-10-08       Impact factor: 1.810

10.  Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation.

Authors:  Vijayakumar Uppar; Sandeep Chandrashekharappa; Chandan Shivamallu; Sushma P; Shiva Prasad Kollur; Joaquín Ortega-Castro; Juan Frau; Norma Flores-Holguín; Atiyaparveen I Basarikatti; Mallikarjun Chougala; Mrudula Mohan M; Govindappa Banuprakash; Katharigatta N Venugopala; Belakatte P Nandeshwarappa; Ravindra Veerapur; Abdulaziz A Al-Kheraif; Abdallah M Elgorban; Asad Syed; Kiran K Mudnakudu-Nagaraju; Basavaraj Padmashali; Daniel Glossman-Mitnik
Journal:  Molecules       Date:  2021-05-06       Impact factor: 4.411
View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.