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Title: Interstellar Detection of 2-cyanocyclopentadiene, C 5 H 5 CN, a Second Five-membered Ring toward TMC-1
Award ID(s):
2044620
NSF-PAR ID:
10223224
Author(s) / Creator(s):
; ; ; ; ; ; ; ;
Date Published:
Journal Name:
The Astrophysical Journal Letters
Volume:
910
Issue:
1
ISSN:
2041-8205
Page Range / eLocation ID:
L2
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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  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.

     
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  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.

     
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