skip to main content


Title: Rotational Spectra of Three Cyanobutadiene Isomers (C 5 H 5 N) of Relevance to Astrochemistry and Other Harsh Reaction Environments
Award ID(s):
1954270 1664912
NSF-PAR ID:
10279585
Author(s) / Creator(s):
; ; ; ; ; ; ;
Date Published:
Journal Name:
Journal of the American Chemical Society
Volume:
143
Issue:
25
ISSN:
0002-7863
Page Range / eLocation ID:
9551 to 9564
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. Abstract

    Multinuclear solid‐state NMR studies of Cp*2Sc−R (Cp*=pentamethylcyclopentadienyl; R=Me, Ph, Et) and DFT calculations show that the Sc−Et complex contains a β‐CH agostic interaction. The static central transition45Sc NMR spectra show that the quadrupolar coupling constants (Cq) follow the trend of Ph≈Me>Et, indicating that the Sc−R bond is different in Cp*2Sc−Et compared to the methyl and phenyl complexes. Analysis of the chemical shift tensor (CST) shows that the deshielding experienced by Cβ in Sc−CH2CH3is related to coupling between the filled σC‐Corbital and the vacantorbital.

     
    more » « less
  2. Abstract

    Multinuclear solid‐state NMR studies of Cp*2Sc−R (Cp*=pentamethylcyclopentadienyl; R=Me, Ph, Et) and DFT calculations show that the Sc−Et complex contains a β‐CH agostic interaction. The static central transition45Sc NMR spectra show that the quadrupolar coupling constants (Cq) follow the trend of Ph≈Me>Et, indicating that the Sc−R bond is different in Cp*2Sc−Et compared to the methyl and phenyl complexes. Analysis of the chemical shift tensor (CST) shows that the deshielding experienced by Cβ in Sc−CH2CH3is related to coupling between the filled σC‐Corbital and the vacantorbital.

     
    more » « less