Analysis of the mm- and submm-wave rotational spectra of isotopic cyanamide: New isotopologues and molecular geometry

• Published in: Journal of molecular spectroscopy Vol. 267; no. 1; pp. 144 - 149
• Main Authors: Kraśnicki, Adam, Kisiel, Zbigniew, Jabs, Wolfgang, Winnewisser, Brenda P., Winnewisser, Manfred
• Format: Journal Article
• Language: English
• Published: Elsevier Inc 01.05.2011
• Subjects: Cyanamide; Inversion; Isotopic species; Millimetre-wave spectrum; Molecular geometry; Submillimetre-wave spectrum; Millimetre-wave spectrum; Cyanamide; Inversion; Isotopic species; Submillimetre-wave spectrum; Molecular geometry
• ISSN: 0022-2852; 1096-083X
• DOI: 10.1016/j.jms.2011.03.005

[Display omitted] ►Rotational spectra for six new isotopic species of cyanamide. ► Additional measurements for four other isotopic species. ► Spectroscopic constants and inversion splitting from coupled state fits. ► Determination of a new molecular geometry for cyanamide. The rotational spectrum of cyanamide recorded for deuterated cyanamide at frequencies from 118 to 649 GHz, and more limited spectra for isotopically enriched H 2N 13CN and H 2 15 N C 15N were subjected to a detailed analysis using Loomis–Wood type graphical assignment techniques. Transitions in the lowest inversion doublet of 0 + and 0 − substates were assigned for six new isotopic species: D 2N 13CN, HDN 13CN, HD 15NCN, HDNC 15N, H 2N 13CN, and H 2 15 N C 15N. The data for four other species, D 2 15 N CN, D 2NC 15N, H 2 15 N CN, and H 2NC 15N have been considerably extended. Spectroscopic constants and the inversion splitting have been determined for all of these species from a coupled fit of the two substates. Rotational constants for all known isotopic species of cyanamide have been combined with vibration–rotation constants obtained from an ab initio calculation in an evaluation of the r e SE geometry of this molecule.