TY - JOUR
T1 - Hydrocarbon acidities calculated with MINDO/3, MNDO, and AM1
AU - Kass, Steven R.
PY - 1990
Y1 - 1990
N2 - Acidities of 32 hydrocarbons have been calculated using MINDO/3, MNDO, and AM1. All three semiempirical procedures have systematic errors and reproduce experimental acidities poorly. A linear correlation, however, does exist between the calculated and experimental results. Correction of the AM1 or MNDO acidities leads to good agreement with literature values even for acids, such as methane and ethylene, whose conjugate bases are small localized anions. Predictions for several hydrocarbons are given.
AB - Acidities of 32 hydrocarbons have been calculated using MINDO/3, MNDO, and AM1. All three semiempirical procedures have systematic errors and reproduce experimental acidities poorly. A linear correlation, however, does exist between the calculated and experimental results. Correction of the AM1 or MNDO acidities leads to good agreement with literature values even for acids, such as methane and ethylene, whose conjugate bases are small localized anions. Predictions for several hydrocarbons are given.
UR - https://www.scopus.com/pages/publications/84986435892
UR - https://www.scopus.com/pages/publications/84986435892#tab=citedBy
U2 - 10.1002/jcc.540110112
DO - 10.1002/jcc.540110112
M3 - Article
AN - SCOPUS:84986435892
SN - 0192-8651
VL - 11
SP - 94
EP - 104
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 1
ER -