The rotational spectrum of propynyl isocyanide

Propynyl isocyanide, CH3C2NC, has been prepared by vacuum pyrolysis of pentacarbonyl-(1,2-dichloropropenyl isocyanide) chromium, (CO)5Cr–CN–C(Cl)=C(Cl)CH3, and its ground state millimeter and microwave spectrum has been observed for the first time. rs structural parameters of this molecule with a C3...

Full description

Saved in:
Bibliographic Details
Published in:Journal of molecular structure 2000-08, Vol.526 (1-3), p.81-96
Main Authors: Gripp, J., Guarnieri, A., Stahl, W., Lentz, D.
Format: Article
Language:English
Subjects:
Isocyanide
Millimeter and Microwave spectroscopy
Molecular structure
Rotational spectroscopy
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Propynyl isocyanide, CH3C2NC, has been prepared by vacuum pyrolysis of pentacarbonyl-(1,2-dichloropropenyl isocyanide) chromium, (CO)5Cr–CN–C(Cl)=C(Cl)CH3, and its ground state millimeter and microwave spectrum has been observed for the first time. rs structural parameters of this molecule with a C3v symmetry could be obtained from the rotational constants of several isotopomers: r(C1–C2)=1.456(2)Å,r(C2–C3)=1.206(2)Å,r(C3–N)= 1.316(2)Å,r(N–C4)= 1.175(2)Å,r(H–C1)= 1.090(1)Å, >HCC=110.7(4)°. The nitrogen quadrupole coupling constant has been determined to be 878(2)kHz and measurements of the Stark effect allowed to obtain an electric dipole moment of 4.19(3)Debye. The results fit well into a series of related compounds and are in good agreement with data from ab initio calculations.
ISSN:0022-2860
1872-8014
DOI:10.1016/S0022-2860(00)00443-9