Selectivity in asymmetric synthesis from QM-guided molecular mechanics

Authors
Norrby, PO
Citation
Po. Norrby, Selectivity in asymmetric synthesis from QM-guided molecular mechanics, J MOL ST-TH, 506, 2000, pp. 9-16
Citations number
38
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
506
Year of publication
2000
Pages
9 - 16
Database
ISI
SICI code
0166-1280(20000714)506:<9:SIASFQ>2.0.ZU;2-U
Abstract
The QM-guided molecular mechanics method (Q2MM) is introduced and defined a s a transition state force field model based on modified QM data. Applicati ons to selectivity predictions in asymmetric synthesis are demonstrated. Th e methodology is compared to the popular QM/MM method. (C) 2000 Elsevier Sc ience B.V. All rights reserved.