Establishment of steric substituent constants in the adamantane system by ab initio calculations.
[reaction: see text] Steric substituent constants, S(A), of both alkyl and aryl substituents were calculated in the adamantane system by both isodesmic reactions and ab initio calculations. The method provides an easy and reliable way to quantify the substituent steric effects.
Sung
Kuangsen
K
Department of Chemistry, National Cheng Kung University, Tainan, Taiwan, ROC. kssung@mail.ncku.edu.tw
Chen
Fu-Lin
FL