Experimental and ab initio equilibrium structures of cis-thionylimide, HNSO: Estimation of the Laurie correction

Authors
Demaison, J Margules, L Boggs, JE Rudolph, HD
Citation
J. Demaison et al., Experimental and ab initio equilibrium structures of cis-thionylimide, HNSO: Estimation of the Laurie correction, STRUCT CHEM, 12(1), 2001, pp. 1-13
Citations number
53
Categorie Soggetti
Chemistry
Journal title
STRUCTURAL CHEMISTRY
ISSN journal
10400400 → ACNP
Volume
12
Issue
1
Year of publication
2001
Pages
1 - 13
Database
ISI
SICI code
1040-0400(200102)12:1<1:EAAIES>2.0.ZU;2-H
Abstract
The equilibrium structure of cis-thionylimide, HNSO has been determined usi ng high-level ab initio calculations and various experimental procedures. T he Laurie correction to the N-H bond length is discussed and it is shown th at it can be estimated by ab initio methods. The results are found to be in good agreement and the best equilibrium structure is (in Angstrom for the bond lengths): r(N-H) = 1.020(1), r(N-S) = 1.510(2), r(S-O) = 1.448(1), L(H NS) 115.94(39)degrees, and L(NSO) = 120.44(10)degrees.