Polycarbon sulfides CnS (n = 2–6) and corresponding hydrides HCnS.. Neutralization–reionization mass spectrometry and ab initio molecular orbital study

Abstract

AbstractA series of polycarbon sulfide radical cations, CnS+· (n = 2–6), have been detected in the 70 eV electron impact mass spectrum of benzothiazole. Application of collisional activation and neutralization–reionization mass spectrometry indicates their connectivity and the stability of the corresponding neutral molecules CnS in the gas phase. Closed shell HCnS+ ions (n = 2–6) and the corresponding radicals HCnS. have similarly been identified in the dilute gas phase of the mass spectrometer. The experimental results are supported by ab initio molecular orbital calculations at the QCISD(T)/6–311G** (based on additivity approximation) + ZPVE level.