TY - JOUR
T1 - Correlation between Hammett substituent constants and directly calculated π-conjugation strength
AU - Fernández, Israel
AU - Frenking, Gernot
PY - 2006/3/17
Y1 - 2006/3/17
N2 - The results of an energy decomposition analysis of ortho-, meta-, and para-substituted benzylic cations and para-substituted benzylic anions H 2C-C6H4Rq (R = H, F, CN, Me, OH, NH2, NO2, CHO, CO2H; q = +, -) are presented and discussed. The calculated values for the π bonding between CH 2q and C6H4R show for substituents which have π orbitals a linear correlation with the Hammett σp, σ+p, and σm, constants.
AB - The results of an energy decomposition analysis of ortho-, meta-, and para-substituted benzylic cations and para-substituted benzylic anions H 2C-C6H4Rq (R = H, F, CN, Me, OH, NH2, NO2, CHO, CO2H; q = +, -) are presented and discussed. The calculated values for the π bonding between CH 2q and C6H4R show for substituents which have π orbitals a linear correlation with the Hammett σp, σ+p, and σm, constants.
UR - http://www.scopus.com/inward/record.url?scp=33645022124&partnerID=8YFLogxK
U2 - 10.1021/jo052012e
DO - 10.1021/jo052012e
M3 - 文章
AN - SCOPUS:33645022124
SN - 0022-3263
VL - 71
SP - 2251
EP - 2256
JO - Journal of Organic Chemistry
JF - Journal of Organic Chemistry
IS - 6
ER -