C2ClNOS-1

Chlorocarbonylisothiocyanate, ClC(O)NCS

Structure

GED

According to <bib id="RamosJPCA2013" /> the compound in gas phase at 275(2) K exists as a mixture of anti (84(6) %) and syn (16(6) %) conformers.

Experimental r_e structure of anti conformer:

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anti: experimental r_e Cl 1.361295769522 1.195902384813 0.000000000000 C 1.229561614914 -0.561299883375 0.000000000000 N -0.066975668431 -0.992164335097 0.000000000000 C -1.157775576025 -0.462014184061 0.000000000000 S -2.577042922998 0.143924881332 0.000000000000 O 2.179872843637 -1.265889308540 0.000000000000

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Experimental r_e structure of syn conformer:

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syn: experimental r_e Cl -2.410790256579 0.521441179715 0.000000000000 C -0.945773927930 -0.414106572026 0.000000000000 N 0.147757271930 0.411187203828 0.000000000000 C 1.348053073844 0.242557701388 0.000000000000 S 2.887603967196 0.114867098733 0.000000000000 O -0.932578565372 -1.600886144973 0.000000000000

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