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...

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Bibliographic Details
Published inJournal of molecular structure Vol. 526; no. 1-3; pp. 81 - 96
Main Authors Gripp, J., Guarnieri, A., Stahl, W., Lentz, D.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 10.08.2000
Subjects
Isocyanide
Millimeter and Microwave spectroscopy
Molecular structure
Rotational spectroscopy
Molecular structure
Rotational spectroscopy
Isocyanide
Millimeter and Microwave spectroscopy
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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