The photoelectron spectrum of thioformyl cyanide

Theoretical study of the cyclization of α-iminothioaldehydes into dihydrothiazoles

“…HF/6-3 I G(d,p) and MP2/6-31G(d,p) (italic) geometrical parameters for the 3a(cis,s-cis) -2a transformation. (a) 2a(gauche), (6) than the corresponding bond in Za(s-cis). The forming N-H bond is 0.274 A (HF) or 0.262 A (MP2) longer than that of the zwitterion 8a.…”

Experimental Determination of the Enthalpies of Formation of Formyl Cyanide and Thioformyl Cyanide in the Gas Phase

“…9,11 More recently, thioformyl cyanide was formed by thermal decomposition of CH 2 CHCH 2 SCH 2 CN and characterized in detail with the use of photoelectron spectroscopy. 12 The experimental observation of formyl cyanide as a stable species stimulated also theoretical studies of its spectroscopic properties, such as the vibrational frequencies, rotational constants, and the dipole moment of the electronic ground state. 13 In addition, high-level ab initio calculations were performed in order to determine the activation energy for the unimolecular dissociation of formyl cyanide into CO and HCN, and similarly of thioformyl cyanide into CS and HCN.…”

“…This study stimulated further interest in the spectroscopic properties of formyl cyanide, since rotationally resolved electronic and infrared spectra could be obtained for this molecule. − The analogous thioformyl cyanide has been formed as a transient species by a number of routes, including treatment of the appropriate Bunte salt, NCCH 2 SSO 3 Na, with triethylamine and calcium chloride and photolysis of C 6 H 5 COCH 2 SCH 2 CN , More recently, thioformyl cyanide was formed by thermal decomposition of CH 2 CHCH 2 SCH 2 CN and characterized in detail with the use of photoelectron spectroscopy …”