Experimental and Ab Initio Equilibrium Structures of cis-Thionylimide, HNSO: Estimation of the Laurie Correction

Abstract

The equilibrium structure of cis-thionylimide, HNSO has been determined using high-level ab initio calculations and various experimental procedures. The Laurie correction to the N-H bond length is discussed and it is shown that it can be estimated by ab initio methods. The results are found to be in good agreement and the best equilibrium structure is (in A for the bond lengths): r(N−H) = 1.020(1), r(N−S) = 1.510(2), r(S−O) = 1.448(1), ∠(HNS) = 115.94(39)°, and ∠(NSO) = 120.44(10)°.