Home | My Profile | Contact Us
Research Trends Products  |   order gateway  |   author gateway  |   editor gateway  
ID:
Password:
Register | Forgot Password

Author Resources
 Author Gateway
 Article submission guidelines

Editor Resources
 Editor/Referee Gateway

Agents/Distributors
 Regional Subscription Agents/Distributors
 
Trends in Physical Chemistry   Volumes    Volume 21 
Abstract
Indirect nuclear spin-spin coupling constants and chemical shifts in norbornene-derivatives bearing boronic acid pinacol ester group
M. N. C. Zarycz, P. F. Provasi, M. M. Vallejos, S. P. A. Sauer
Pages: 41 - 54
Number of pages: 14
Trends in Physical Chemistry
Volume 21 

Copyright © 2021 Research Trends. All rights reserved

ABSTRACT
 
We simulated the nuclear magnetic resonance (NMR) parameters of ten norbornene-derivatives bearing a boronic acid pinacol ester group. In particular, we calculated the 13C and 1H chemical shifts and proton-proton indirect nuclear spin-spin coupling constants in order to confirm or revise the assignment of the measured NMR parameters. The calculations were carried out at the level of density functional theory (DFT) with the B3LYP exchange-correlation functional and the cc-pVTZ-J basis set, which is specially optimized for the calculation of NMR coupling constants. We found, that with this level of theory one obtains good agreement with most of the experimental assignations. This approach could be a useful tool to help in assignment of both chemical shifts and spin-spin coupling constants for mixture of diastereomers.
Buy this Article


 
search


E-Commerce
Buy this article
Buy this volume
Subscribe to this title
Shopping Cart

Quick Links
Login
Search Products
Browse in Alphabetical Order : Journals
Series/Books
Browse by Subject Classification : Journals
Series/Books

Miscellaneous
Ordering Information Ordering Information
Downloadable forms Downloadable Forms