Vibrational Spectrum and Gas‐Phase Structure of Disulfur Dinitride (S2N2). Issue 33 (14th July 2014)

• Record Type: Journal Article
• Authors: Perrin, Agnes; Flores Antognini, Andrea; Zeng, Xiaoqing; Beckers, Helmut; Willner, Helge; Rauhut, Guntram
• Is Part Of: Chemistry. Volume 20:Issue 33(2014)
• Page Start: 10323
• Page End: 10331
• Publication Date: 2014-07-14
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1002/chem.201402404
• Languages: English
• ISSNs: 0947-6539

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>Gas‐phase FTIR spectra of the ν₆ (B‐type) and the ν₄ (C‐type) fundamental bands of S₂N₂ (<italic>D</italic>_{2<italic>h</italic>}) were recorded with a resolution of ≤0.004 cm⁻¹ and the vibrational spectrum of S₂N₂ (<italic>D</italic>_{2<italic>h</italic>}) 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 ³²S₂¹⁴N₂ are obtained from a rovibrational analysis of the ν₆ and ν₄ fundamental bands, and precise zero‐point average r_z (<italic>R</italic>_z(SN)=1.647694(95) Å, <italic>α</italic>_z(NSN)=91.1125(33)°) and semi‐experimental equilibrium structures (<italic>R</italic>_e(SN)=1.64182(33) Å, <italic>α</italic>_e(NSN)=91.0716(93)°) of S₂N₂ have been established. These are compared to the solid‐state structure of S₂N₂ and structural properties of related sulfur nitrogen compounds and to results of ab initio structure calculations.</p> </abstract>