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MNDO Analysis of Regio‐ and Stereoselectivity in Hydroboration
Author(s) -
Egger Martin,
Keese Reinhard
Publication year - 1987
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19870700719
Subject(s) - hydroboration , mndo , chemistry , regioselectivity , stereoselectivity , linear correlation , stereochemistry , computational chemistry , organic chemistry , molecule , catalysis , statistics , mathematics
The origin of regioselectivity in hydroboration of olefins has been analyzed by MNDO methodology. With a standard transition structure derived from full MNDO optimizations, a linear correlation between calculated and experimental regioselectivities has been found. A similar approach applied to asymmetric inductions of hydroboration with chiral hydroborating agents lead also to an acceptable linear correlation between calculated and experimental results. The MNDO method has been used for a search of alternative hydroborating agents.