Universität zu Köln

Thorwirth, Sven ORCID: 0000-0001-8200-6710, Asvany, Oskar, Harding, Michael E., Jusko, Pavol, McCarthy, Michael C., Bruenken, Sandra and Schlemmer, Stephan (2022). Infrared action spectroscopy of fundamental nitrilium ions: Protonated vinyl- and ethyl cyanide. J. Mol. Spectrosc., 386. SAN DIEGO: ACADEMIC PRESS INC ELSEVIER SCIENCE. ISSN 1096-083X

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Abstract

Infrared action spectra of the protonated forms of two fundamental organic nitriles, vinyl cyanide, C2H3CN, and ethyl cyanide, C2H5CN, have been observed using the FELion 22-pole ion trap apparatus and the Free Electron Laser for Infrared eXperiments (FELIX) at Radboud University, Nijmegen (The Netherlands). Vibrational bands of both ions were observed in the wavenumber regime between 300 and 2500 cm(-1) and spectroscopically assigned based on results from anharmonic force field calculations performed here at the coupled cluster level of theory. As the action spectroscopy scheme used in the present study probes the Ne-tagged weakly bound complexes, C2H3CNH+-Ne and C2H5CNH+-Ne, corresponding quantum-chemical calculations of these systems were also performed. Significant blueshifts observed for the strong-CNH+ bending modes indicate that the neon atom is attached to the proton bound to the nitrile group in both molecular ions.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Thorwirth, Sven UNSPECIFIED orcid.org/0000-0001-8200-6710 UNSPECIFIED Asvany, Oskar UNSPECIFIED UNSPECIFIED UNSPECIFIED Harding, Michael E. UNSPECIFIED UNSPECIFIED UNSPECIFIED Jusko, Pavol UNSPECIFIED UNSPECIFIED UNSPECIFIED McCarthy, Michael C. UNSPECIFIED UNSPECIFIED UNSPECIFIED Bruenken, Sandra UNSPECIFIED UNSPECIFIED UNSPECIFIED Schlemmer, Stephan UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-683769
DOI:	10.1016/j.jms.2022.111615
Journal or Publication Title:	J. Mol. Spectrosc.
Volume:	386
Date:	2022
Publisher:	ACADEMIC PRESS INC ELSEVIER SCIENCE
Place of Publication:	SAN DIEGO
ISSN:	1096-083X
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language GAUSSIAN-BASIS SETS; VIBRATIONAL PREDISSOCIATION; DISSOCIATIVE RECOMBINATION; MANY-BODY; CHEMISTRY; CCSD(T); HCNH+; ACRYLONITRILE; PERTURBATION; DERIVATIVES Multiple languages Physics, Atomic, Molecular & Chemical; Spectroscopy Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/68376