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Title: Analysis of transition state stabilization by non-covalent interactions in organocatalysis: application of atomic and functional-group partitioned symmetry-adapted perturbation theory to the addition of organoboron reagents to fluoroketones

Abstract

Enantioselectivity is examined in the addition of allyl groups to fluorinated ketones.

Authors:
 [1]; ORCiD logo [1]
  1. Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1457469
Grant/Contract Number:  
FG02-03ER15459
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 27; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Bakr, Brandon W., and Sherrill, C. David. Analysis of transition state stabilization by non-covalent interactions in organocatalysis: application of atomic and functional-group partitioned symmetry-adapted perturbation theory to the addition of organoboron reagents to fluoroketones. United Kingdom: N. p., 2018. Web. doi:10.1039/C8CP02029A.
Bakr, Brandon W., & Sherrill, C. David. Analysis of transition state stabilization by non-covalent interactions in organocatalysis: application of atomic and functional-group partitioned symmetry-adapted perturbation theory to the addition of organoboron reagents to fluoroketones. United Kingdom. doi:10.1039/C8CP02029A.
Bakr, Brandon W., and Sherrill, C. David. Mon . "Analysis of transition state stabilization by non-covalent interactions in organocatalysis: application of atomic and functional-group partitioned symmetry-adapted perturbation theory to the addition of organoboron reagents to fluoroketones". United Kingdom. doi:10.1039/C8CP02029A.
@article{osti_1457469,
title = {Analysis of transition state stabilization by non-covalent interactions in organocatalysis: application of atomic and functional-group partitioned symmetry-adapted perturbation theory to the addition of organoboron reagents to fluoroketones},
author = {Bakr, Brandon W. and Sherrill, C. David},
abstractNote = {Enantioselectivity is examined in the addition of allyl groups to fluorinated ketones.},
doi = {10.1039/C8CP02029A},
journal = {Physical Chemistry Chemical Physics},
issn = {1463-9076},
number = 27,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1039/C8CP02029A

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Works referenced in this record:

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970