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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:
CreatorsEmailPitt UsernameORCID
Kondru, RK
Chen, CHT
Curran, DPcurran@pitt.eduCURRAN
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.pitt.edu/id/eprint/20636

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