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- W3012913194 abstract "Abstract The standard GF method was employed to determine the valence force constants of the dithionitronium cation (NS 2 + ), using the experimental IR and Raman frequencies. The calculation force constants ( f NS = 8.256, f NS,NS = 0.663 and f SNS = 0.236 mdyn A −1 ) reproduce well the 32 SN 34 S + frequencies and suggest a bond order greater than 1, as well as a delocalization of the π electrons in the trinuclear system. CNDO/2 calculations reveal positive charges on sulfur atoms, contrary to simple valence electron count rules. The CNDO/2 preferred geometry is D ∞h rather than a C 2V cyclic structure, in agreement with the X-ray diffraction data. A very important S⋯S interaction has been found." @default.
- W3012913194 created "2020-03-27" @default.
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- W3012913194 date "1984-04-10" @default.
- W3012913194 modified "2023-09-25" @default.
- W3012913194 title "ChemInform Abstract: ELECTRONIC STRUCTURE AND FORCE CONSTANTS OF THE DITHIONITRONIUM CATION NS2-" @default.
- W3012913194 cites W2006214102 @default.
- W3012913194 doi "https://doi.org/10.1002/chin.198415006" @default.
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