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McCarthy, Michael C., Martinez, Oscar, Jr., Crabtree, Kyle N., Lattanzi, Valerio, Novick, Stewart E. and Thorwirth, Sven ORCID: 0000-0001-8200-6710 (2013). Detection of Nitrogen-Protonated Nitrous Oxide (HNNO+) by Rotational Spectroscopy. J. Phys. Chem. A, 117 (39). S. 9968 - 9975. WASHINGTON: AMER CHEMICAL SOC. ISSN 1089-5639

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Abstract

The rotational spectrum of nitrogen-protonated nitrous oxide (HNNO+), an isomer whose existence was first inferred from kinetic studies more than 30 years ago, has now been detected by Fourier transform microwave spectroscopy, guided by new high-level coupled cluster calculations of its molecular structure. From high resolution measurements of the hyperfine splitting in its fundamental rotational transition, the rotational constant (B + C)/2 and the quadrupole tensor element chi(aa)(N) for both nitrogen atoms have been precisely determined The derived constants agree well with quantum chemical calculations here and others in the literature. The chi(aa)(N) values for the two isomers of protonated nitrous oxide are qualitatively consistent with the valence bond description of H-N=N+=O for the electronic structure of the nitrogen-protonated form and N N+-O-H for the oxygen-protonated form. HNNO+ is found to be 2-4 times less abundant than NNOH+ under a range of experimental conditions, as might be expected because this metastable isomer is known to be only similar to 6 kcal mol(-1) less stable than ground-state NNOH+ from kinetic measurements by Ferguson and co-workers.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code McCarthy, Michael C. UNSPECIFIED UNSPECIFIED UNSPECIFIED Martinez, Oscar, Jr. UNSPECIFIED UNSPECIFIED UNSPECIFIED Crabtree, Kyle N. UNSPECIFIED UNSPECIFIED UNSPECIFIED Lattanzi, Valerio UNSPECIFIED UNSPECIFIED UNSPECIFIED Novick, Stewart E. UNSPECIFIED UNSPECIFIED UNSPECIFIED Thorwirth, Sven UNSPECIFIED orcid.org/0000-0001-8200-6710 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-474257
DOI:	10.1021/jp4002065
Journal or Publication Title:	J. Phys. Chem. A
Volume:	117
Number:	39
Page Range:	S. 9968 - 9975
Date:	2013
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1089-5639
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language MICROWAVE-SPECTRA; BASIS-SETS; MANY-BODY; AB-INITIO; ION; N2O; CH4; MOLECULE; CCSD(T); NNOH+ Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/47425