Determination of the absolute configuration of 1,3,5,7-tetramethyl-1,3- dihydroindol-2-one by optical rotation computation

Kondru, RK and Chen, CHT and Curran, DP and Beratan, DN and Wipf, P (1999) Determination of the absolute configuration of 1,3,5,7-tetramethyl-1,3- dihydroindol-2-one by optical rotation computation. Tetrahedron Asymmetry, 10 (21). 4143 - 4150. ISSN 0957-4166

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Abstract

The absolute configuration of 1,3,5,7-tetramethyl-1,3-dihydroindol-2-one was determined by quantum chemical calculations of specific rotation angles with coupled-perturbed Hartree-Fock methods. The computation used molecular geometries obtained from ab initio calculations as well as from molecular mechanics and semi-empirical optimization. In addition to the dependence on geometry optimization strategies, the basis set dependence of the computed rotation angle was examined.

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Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID Kondru, RK Chen, CHT Curran, DP curran@pitt.edu CURRAN Beratan, DN Wipf, P
Date:	29 October 1999
Date Type:	Publication
Journal or Publication Title:	Tetrahedron Asymmetry
Volume:	10
Number:	21
Page Range:	4143 - 4150
DOI or Unique Handle:	10.1016/s0957-4166(99)00443-7
Schools and Programs:	Dietrich School of Arts and Sciences > Chemistry
Refereed:	Yes
ISSN:	0957-4166
Date Deposited:	26 Feb 2014 17:11
Last Modified:	02 Feb 2019 15:57
URI:	http://d-scholarship-dev.library.pitt.edu/id/eprint/20636

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