Literature DB >> 16526770

Correlation between Hammett substituent constants and directly calculated pi-conjugation strength.

Israel Fernández1, Gernot Frenking.   

Abstract

The results of an energy decomposition analysis of ortho-, meta-, and para-substituted benzylic cations and para-substituted benzylic anions H2C-C6H4Rq (R = H, F, CN, Me, OH, NH2, NO2, CHO, CO2H; q = +, -) are presented and discussed. The calculated values for the pi bonding between CH2(q) and C6H4R show for substituents which have pi orbitals a linear correlation with the Hammett sigma(p), sigma(+)(p), and sigma(m) constants.

Entities:  

Year:  2006        PMID： 16526770     DOI： 10.1021/jo052012e

Source DB:  PubMed          Journal:  J Org Chem        ISSN： 0022-3263            Impact factor:   4.354


  9 in total

1.  Most of the field/inductive substituent effect works through the bonds.

Authors:  Halina Szatylowicz; Anna Jezuita; Krzysztof Ejsmont; Tadeusz M Krygowski
Journal:  J Mol Model       Date:  2019-11-19       Impact factor: 1.810

2.  Predicting the photoinduced electron transfer thermodynamics in polyfluorinated 1,3,5-triarylpyrazolines based on multiple linear free energy relationships.

Authors:  Manjusha Verma; Aneese F Chaudhry; Christoph J Fahrni
Journal:  Org Biomol Chem       Date:  2009-02-20       Impact factor: 3.876

3.  Electronically tuned 1,3,5-triarylpyrazolines as Cu(I)-selective fluorescent probes.

Authors:  Manjusha Verma; Aneese F Chaudhry; M Thomas Morgan; Christoph J Fahrni
Journal:  Org Biomol Chem       Date:  2009-12-02       Impact factor: 3.876

Review 4.  σ-Noninnocence: Masked Phenyl-Cation Transfer at Formal NiIV.

Authors:  Jelte S Steen; Gerald Knizia; Johannes E M N Klein
Journal:  Angew Chem Int Ed Engl       Date:  2019-07-15       Impact factor: 15.336

5.  Toward the Physical Interpretation of Inductive and Resonance Substituent Effects and Reexamination Based on Quantum Chemical Modeling.

Authors:  Halina Szatylowicz; Anna Jezuita; Tomasz Siodła; Konstantin S Varaksin; Mateusz A Domanski; Krzysztof Ejsmont; Tadeusz M Krygowski
Journal:  ACS Omega       Date:  2017-10-26

6.  Experimental Quantum Chemistry: A Hammett-inspired Fingerprinting of Substituent Effects.

Authors:  Francesco Sessa; Martina Olsson; Fredrik Söderberg; Fang Wang; Martin Rahm
Journal:  Chemphyschem       Date:  2021-02-22       Impact factor: 3.102

7.  Naphthalene vs. Benzene as a Transmitting Moiety: Towards the More Sensitive Trifluoromethylated Molecular Probes for the Substituent Effects.

Authors:  Adam Sokół; Henryk Koroniak; Marcin Hoffmann; Tomasz Siodła
Journal:  Molecules       Date:  2022-06-29       Impact factor: 4.927

8.  Data enhanced Hammett-equation: reaction barriers in chemical space.

Authors:  Marco Bragato; Guido Falk von Rudorff; O Anatole von Lilienfeld
Journal:  Chem Sci       Date:  2020-10-02       Impact factor: 9.825

9.  Understanding acid lability of cysteine protecting groups.

Authors:  Iván Ramos-Tomillero; Lorena Mendive-Tapia; Miriam Góngora-Benítez; Ernesto Nicolás; Judit Tulla-Puche; Fernando Albericio
Journal:  Molecules       Date:  2013-05-06       Impact factor: 4.411
  9 in total

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