Universität zu Köln

Lattanzi, Valerio, Thorwirth, Sven ORCID: 0000-0001-8200-6710, Gottlieb, Carl A. and McCarthy, Michael C. (2012). Two Isomers of Protonated Isocyanic Acid: Evidence for an Ion-Molecule Pathway for HNCO <-> HOCN Isomerization. J. Phys. Chem. Lett., 3 (23). S. 3420 - 3425. WASHINGTON: AMER CHEMICAL SOC. ISSN 1948-7185

Full text not available from this repository.

Abstract

Ion-molecule reactions are thought to play a crucial role in the formation of metastable isomers, but relatively few protonated intermediates beyond HNCH+ have been characterized at high spectral resolution. We present here laboratory measurements of the rotational spectra of protonated isocyanic acid in two isomeric forms, the ground state H2NCO+ with C-2v symmetry and a low-lying bent chain HNCOH+, guided by coupled cluster calculations of their molecular structure. Somewhat surprisingly, HNCOH+ is found to be more abundant than H2NCO+, even though this metastable isomer is calculated to lie approximately 15-20 kcal/mol higher in energy. In the same way that HCNH+ serves as a key intermediate in ion-molecule reactions that form HNC via dissociative electron recombination in cold dense interstellar molecular clouds, HNCOH+ may play an analogous role in the conversion of HNCO to HOCN.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Lattanzi, Valerio UNSPECIFIED UNSPECIFIED UNSPECIFIED Thorwirth, Sven UNSPECIFIED orcid.org/0000-0001-8200-6710 UNSPECIFIED Gottlieb, Carl A. UNSPECIFIED UNSPECIFIED UNSPECIFIED McCarthy, Michael C. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-476873
DOI:	10.1021/jz301520s
Journal or Publication Title:	J. Phys. Chem. Lett.
Volume:	3
Number:	23
Page Range:	S. 3420 - 3425
Date:	2012
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1948-7185
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language FULMINIC ACID; PHASE PROTONATION; MICROWAVE-SPECTRA; BASIS-SETS; GAS-PHASE; AB-INITIO; THERMOCHEMISTRY; EXISTENCE; HCNO; NCO Multiple languages Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Atomic, Molecular & Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/47687