Abstract
AbstractTwo novel dichalcogens, (methoxycarbonyl)sulfenyl thiocyanate, CH3OC(O)SSCN, and (methoxycarbonyl)sulfenyl selenocyanate, CH3OC(O)SSeCN have been generated in a convenient way by gas‐solid reactions between CH3OC(O)SCl and AgSCN or AgSeCN. Photoelectron spectroscopy and theoretical calculations have been performed to investigate their electronic and geometrical structures. Both compounds are theoretically predicted to prefer gauche structure as the most stable conformation. In CH3OC(O)SSCN, the S–S bond length and the dihedral angle around the S–S bond for the most stable conformer are 2.075 Å and 80.5°, respectively. And the S–Se bond length and the dihedral angle around the S–Se bond in CH3OC(O)SSeCN are predicted to be 2.210 Å and 80.4°, respectively. The first vertical ionization energies of CH3OC(O)SSCN and CH3OC(O)SSeCN are determined to be 10.19 and 9.84 eV, respectively. The HOMOs correspond to the electron mainly localized on the S 3p or Se 4p lone pair MOs: {38a(nS(SCN))}–1 and {47a(nSe)}–1, respectively. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)
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