Vibrational Spectrum and Gas‐Phase Structure of Disulfur Dinitride (S₂N₂)

Abstract

Gas-phase FTIR spectra of the ν6 (B-type) and the ν4 (C-type) fundamental bands of S2 N2 (D2h ) were recorded with a resolution of ≤0.004 cm(-1) and the vibrational spectrum of S2 N2 (D2h ) in solid Ar has been revisited. All IR-active fundamentals and four combination bands were assigned in excellent agreement with calculated values from anharmonic VPT2 and VCI theory based on (explicitly correlated) coupled-cluster surfaces. Accurate experimental vibrational ground- and excited-state rotational constants of (32) S2 (14) N2 are obtained from a rovibrational analysis of the ν6 and ν4 fundamental bands, and precise zero-point average rz (Rz (SN)=1.647694(95) Å, αz (NSN)=91.1125(33)°) and semi-experimental equilibrium structures (Re (SN)=1.64182(33) Å, αe (NSN)=91.0716(93)°) of S2 N2 have been established. These are compared to the solid-state structure of S2 N2 and structural properties of related sulfur nitrogen compounds and to results of ab initio structure calculations.

Are Multicentre Bond Indices and Related Quantities Reliable Predictors of Excited-State Aromaticity?

“…The calculations on the S 0 (1 1 A g ), T 1 (1 3 B 3u ) and S 1 (1 1 A u ) electronic states of S 2 N 2 were carried out using state-optimized CASSCF(22,16) wavefunctions (with “22 electrons in 16 orbitals”). For this purpose we used the D 2 h semi-experimental equilibrium geometry established by Perrin et al [ 55 ], with R (SN) = 1.64182 Å and ∠(NSN) = 91.0716°, in a coordinate system that places N at positions (±1.171748 Å, 0.0, 0.0), and S atoms at positions (0.0, ±1.150035 Å, 0.0), respectively.…”

Cover Feature: Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low‐Lying Electronic States of S2N2 (Chem. Eur. J. 63/2018)

“…In all calculations on S 2 N 2 reported in this paper we used the D 2h semi-experimental equilibrium geometry established by Perrin et al [42] , with R.SN/ D 1:64182 Å and †.NSN/ D 91:0716 ı , in a coordinate system that places the nitrogen atoms at positions .˙1:171748; 0:0; 0:0/, and the sulfur atoms at positions .0:0;˙1:150035; 0:0/, respectively (all coordinates in Å).…”

SN2P2: A Neutral Five‐Membered Sulfur–Pnictogen(III) Ring

“…Inspired by our contributions in inorganic main-group ring systems like diazirinone (cyclo-N 2 CO), [12] thiazaphosphirine (cyclo-SNP), [13] and isomers of disulfur dinitride, [14] we report on the formation of the novel 6 p electron ring SN 2 P 2 (I) through dimerization of SNP followed by sulfur elimination.…”