Establishment of steric substituent constants in the adamantane system by ab initio calculations

Kuangsen Sung; Fu-Lin Chen

doi:10.1021/ol034065t

Establishment of steric substituent constants in the adamantane system by ab initio calculations

Org Lett. 2003 Mar 20;5(6):889-91. doi: 10.1021/ol034065t.

Authors

Kuangsen Sung¹, Fu-Lin Chen

Affiliation

¹ Department of Chemistry, National Cheng Kung University, Tainan, Taiwan, ROC. kssung@mail.ncku.edu.tw

PMID: 12633098
DOI: 10.1021/ol034065t

Abstract

[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.