First Experimental Observation of Gas-Phase Nitrosyl Thiocyanate

✍ Scribed by Li Yao; Xiaoqing Zeng; Maofa Ge; Weigang Wang; Zheng Sun; Lin Du; Dianxun Wang

• Publisher: John Wiley and Sons
• Year: 2006
• Tongue: English
• Weight: 172 KB
• Volume: 2006
• Category: Article
• ISSN: 1434-1948
• DOI: 10.1002/ejic.200600163

✦ Synopsis

Abstract

The unstable nitrosyl thiocyanate molecule has been generated in the gas phase for the first time from an in situ heterogeneous reaction at low temperature. The product was detected and characterized by a photoelectron spectrometer‐photoionization mass spectrometer (PES‐PIMS). The electronic and geometric structures of the molecule were investigated with the help of quantum chemical calculations at the B3LYP, CBS‐QB3, and CCSD(T) levels. The joint spectroscopic and theoretical studies provided evidence for the formation of nitrosyl thiocyanate, and indicated that the molecule adopts an open‐chain, bent structure with the NO and SCN groups bonding by a relatively strong interaction. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)