The absolute sign of J coupling constants determined using the order matrix calculation

✍ Scribed by Jiangli Yan; Allen D. Kline; Huaping Mo; Michael J. Shapiro; Edward R. Zartler

• Publisher: John Wiley and Sons
• Year: 2004
• Tongue: English
• Weight: 120 KB
• Volume: 42
• Category: Article
• ISSN: 0749-1581
• DOI: 10.1002/mrc.1418

✦ Synopsis

Abstract

A novel methodology using the order matrix calculation to determine the absolute sign of spin–spin couplings based on the structure of organic compounds is presented. The sign of the residual dipolar coupling (RDC) depends on the sign of corresponding scalar spin–spin coupling constant and the sign of the RDC has a dramatic influence on the order matrix calculation. Therefore, the sign of the spin–spin coupling constant can be obtained by an order matrix calculation through the corresponding RDC. Six types of spin–spin coupling constants, including ^2^J(H,H), ^1^J(C,F), ^2^J(C,F), ^3^J(C,F), ^2^J(F,H) and ^3^J(F,H), were obtained simultaneously. Except for ^3^J(C,F) where the measured RDCs have very small magnitudes, the signs were determined unambiguously. Copyright © 2004 John Wiley & Sons, Ltd.