"Application of <sup>13</sup>C NMR spectroscopy to acyclic conformation" by James K. Whitesell, Thomas LaCour et al.

Faculty Publications

Title

Application of ¹³C NMR spectroscopy to acyclic conformational analysis

Authors

James K. Whitesell, The University of Texas at Austin
Thomas LaCour, The University of Texas at Austin
Randall L. Lovell, The University of Texas at Austin
John Pojman, The University of Texas at Austin
Pat Ryan, The University of Texas at Austin
Atsuko Yamada-Nosaka, The University of Texas at Austin

Document Type

Article

Publication Date

1-1-1988

Abstract

Analyses of acyclic conformational populations by MM-2 force-field calculations were combined with γ-substituent effects derived from cyclic systems to provide reliable predictions of 13C chemical shifts for a series of acyclic alcohols. Predictions for 81 carbons in 18 isomeric hexanols were carried out with an average error of 0.57 δ. Observed shift effects are used to predict conformer populations. The origin of errors and possible applications to other systems are discussed. © 1988, American Chemical Society. All rights reserved.

Publication Source (Journal or Book title)

Journal of the American Chemical Society

First Page

991

Last Page

996

Recommended Citation

Whitesell, J., LaCour, T., Lovell, R., Pojman, J., Ryan, P., & Yamada-Nosaka, A. (1988). Application of ¹³C NMR spectroscopy to acyclic conformational analysis. Journal of the American Chemical Society, 110 (4), 991-996. https://doi.org/10.1021/ja00212a001

This document is currently not available here.

COinS