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

The Journal of Organic Chemistry
Israel Fernández, 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.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Oct 25, 2000·Journal of Chemical Information and Computer Sciences·J J SullivanK K Tanji
Jul 5, 2003·Organic Letters·Donald W RogersJoel F Liebman
Nov 25, 2003·Journal of Chemical Information and Computer Sciences·Xavier GironésRobert Ponec
Oct 9, 2004·The Journal of Organic Chemistry·Donald W RogersJoel F Liebman
Nov 19, 2004·Journal of the American Chemical Society·P D JarowskiK N Houk
Jan 27, 2005·Chemistry : a European Journal·Attila KovácsGernot Frenking

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Citations

Dec 6, 2006·Chemical Communications : Chem Comm·Israel Fernández, Gernot Frenking
May 8, 2013·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Iván Ramos-TomilleroFernando Albericio
May 26, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Yesim Saniye Kara
Feb 2, 2016·Journal of Molecular Graphics & Modelling·Jian-Wei ZouYong-Jun Jiang
Jun 24, 2015·Journal of Computational Chemistry·Megha AnandJudy I-Chia Wu
Jan 13, 2010·Organic & Biomolecular Chemistry·Manjusha VermaChristoph J Fahrni
Mar 3, 2007·Faraday Discussions·Israel Fernández, Gernot Frenking
Jan 5, 2016·Physical Chemistry Chemical Physics : PCCP·Halina SzatylowiczTadeusz M Krygowski
Feb 19, 2015·Chemical Society Reviews·Israel FernándezGabriel Merino
Jul 15, 2016·Physical Chemistry Chemical Physics : PCCP·Geetha S Remya, Cherumuttathu H Suresh
Mar 13, 2014·Chemistry : a European Journal·Israel FernándezFernando P Cossío
Aug 24, 2012·Chemistry : a European Journal·Israel FernándezFernando P Cossío
Apr 25, 2007·Chemistry : a European Journal·Israel Fernández, Gernot Frenking
Jan 15, 2009·Chemistry : a European Journal·Israel FernándezEinar Uggerud
Oct 24, 2009·Chemistry : a European Journal·Israel FernándezFernando P Cossío
Jun 18, 2019·Angewandte Chemie·Jelte S SteenJohannes E M N Klein
Dec 7, 2011·Journal of Computational Chemistry·Israel Fernández, F Matthias Bickelhaupt
Jan 23, 2014·Journal of Computational Chemistry·Israel Fernández, F Matthias Bickelhaupt
Jan 18, 2011·Physical Chemistry Chemical Physics : PCCP·Verónica LeyvaLeticia González
Oct 30, 2014·Physical Chemistry Chemical Physics : PCCP·Dylan C HennesseyJason K Pearson
Jan 22, 2011·Chemistry : a European Journal·Israel FernándezGernot Frenking
Nov 21, 2019·Journal of Molecular Modeling·Halina SzatylowiczTadeusz M Krygowski
Oct 7, 2020·Physical Chemistry Chemical Physics : PCCP·Andrei V Afonin, Danuta Rusinska-Roszak
Jan 28, 2021·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Francesco SessaMartin Rahm
Oct 2, 2008·The Journal of Physical Chemistry. a·Zhongfang ChenPaul von Ragué Schleyer
Apr 7, 2009·The Journal of Organic Chemistry·Alexander OehlkeStefan Spange
Jun 8, 2021·Chemical Science·Marco BragatoO Anatole von Lilienfeld
Mar 10, 2009·Journal of Chemical Theory and Computation·Maurizio BruschiHans Peter Lüthi
Nov 5, 2010·The Journal of Organic Chemistry·Yan WangPaul von Ragué Schleyer
Jan 30, 2018·The Journal of Physical Chemistry. a·Halina SzatylowiczTadeusz M Krygowski
Jun 27, 2020·Journal of Chemical Information and Modeling·Wanlei WeiNicolas Moitessier
Jul 22, 2014·The Journal of Organic Chemistry·Tomasz SiodłaTadeusz M Krygowski
Jun 4, 2013·Organic Letters·Israel FernándezPaul von Ragué Schleyer
Sep 22, 2011·The Journal of Physical Chemistry. a·Ferran FeixasMiquel Solà
Nov 9, 2019·Journal of the American Chemical Society·Christopher SandfordMatthew S Sigman
Aug 24, 2007·The Journal of Organic Chemistry·Israel Fernandez, Gernot Frenking

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