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N-(SulÐnylimine)chlorocarbonylsulfane, ClC(O)SNSO, was prepared by the reaction of ClC(O)SCl with The crystal structure of ClC(O)SNSO was determined by X-ray di.raction analysis from crystals Hg(NSO)2 . obtained at low temperature using a miniature zone melting procedure. The molecule exhibits only one form with symmetry: the CxO double bond syn with respect to the SÈN single bond, the CÈS single bond anti to Cs the NxS double bond and the SÈN single bond syn with respect to the SxO double bond. The following skeletal parameters were determined (distances in angles in degrees, errors between parentheses expressed as A. , sigma): ClÈC\1.771(2), CxO\1.184(3), CÈS\1.750(2), SÈN\1.666(2), NxS\1.534(2), SxO\1.455(2), ClCO\122.9(2), ClCS\107.1(1), OCS\130.0(2), CSN\97.4(1), SNS\122.3(1). NSO\118.0(1), OCSN\[1.9, ClCSN\178.0, CSNS\[178.0, SNSO\[1.2. These experimental parameters compare satisfactorily with those obtained by ab initio and DFT calculations. The best agreement was found with the B3PW91/6È31]G* calculation. These quantum chemical methods were also employed to predict the vibrational spectra providing a good agreement with the experimental Raman spectra measured from the liquid sample. It is shown that the analysis of the vibrational spectra provides a sound basis for the determination of the conformation and conÐguration of RÈNxSxO compounds. Raman excitation proÐles were determined in the range from 514 to 413 nm. Most of the modes are predominantly enhanced via the-(SulÐnylimine)chlorocarbonylsulfane, ClC(O)SNSO, was prepared by the reaction of ClC(O)SCl with The crystal structure of ClC(O)SNSO was determined by X-ray di.raction analysis from crystals Hg(NSO)2 . obtained at low temperature using a miniature zone melting procedure. The molecule exhibits only one form with symmetry: the CxO double bond syn with respect to the SÈN single bond, the CÈS single bond anti to Cs the NxS double bond and the SÈN single bond syn with respect to the SxO double bond. The following skeletal parameters were determined (distances in angles in degrees, errors between parentheses expressed as A. , sigma): ClÈC\1.771(2), CxO\1.184(3), CÈS\1.750(2), SÈN\1.666(2), NxS\1.534(2), SxO\1.455(2), ClCO\122.9(2), ClCS\107.1(1), OCS\130.0(2), CSN\97.4(1), SNS\122.3(1). NSO\118.0(1), OCSN\[1.9, ClCSN\178.0, CSNS\[178.0, SNSO\[1.2. These experimental parameters compare satisfactorily with those obtained by ab initio and DFT calculations. The best agreement was found with the B3PW91/6È31]G* calculation. These quantum chemical methods were also employed to predict the vibrational spectra providing a good agreement with the experimental Raman spectra measured from the liquid sample. It is shown that the analysis of the vibrational spectra provides a sound basis for the determination of the conformation and conÐguration of RÈNxSxO compounds. Raman excitation proÐles were determined in the range from 514 to 413 nm. Most of the modes are predominantly enhanced via the2 . obtained at low temperature using a miniature zone melting procedure. The molecule exhibits only one form with symmetry: the CxO double bond syn with respect to the SÈN single bond, the CÈS single bond anti to Cs the NxS double bond and the SÈN single bond syn with respect to the SxO double bond. The following skeletal parameters were determined (distances in angles in degrees, errors between parentheses expressed as A. , sigma): ClÈC\1.771(2), CxO\1.184(3), CÈS\1.750(2), SÈN\1.666(2), NxS\1.534(2), SxO\1.455(2), ClCO\122.9(2), ClCS\107.1(1), OCS\130.0(2), CSN\97.4(1), SNS\122.3(1). NSO\118.0(1), OCSN\[1.9, ClCSN\178.0, CSNS\[178.0, SNSO\[1.2. These experimental parameters compare satisfactorily with those obtained by ab initio and DFT calculations. The best agreement was found with the B3PW91/6È31]G* calculation. These quantum chemical methods were also employed to predict the vibrational spectra providing a good agreement with the experimental Raman spectra measured from the liquid sample. It is shown that the analysis of the vibrational spectra provides a sound basis for the determination of the conformation and conÐguration of RÈNxSxO compounds. Raman excitation proÐles were determined in the range from 514 to 413 nm. Most of the modes are predominantly enhanced via thexO double bond syn with respect to the SÈN single bond, the CÈS single bond anti to Cs the NxS double bond and the SÈN single bond syn with respect to the SxO double bond. The following skeletal parameters were determined (distances in angles in degrees, errors between parentheses expressed as A. , sigma): ClÈC\1.771(2), CxO\1.184(3), CÈS\1.750(2), SÈN\1.666(2), NxS\1.534(2), SxO\1.455(2), ClCO\122.9(2), ClCS\107.1(1), OCS\130.0(2), CSN\97.4(1), SNS\122.3(1). NSO\118.0(1), OCSN\[1.9, ClCSN\178.0, CSNS\[178.0, SNSO\[1.2. These experimental parameters compare satisfactorily with those obtained by ab initio and DFT calculations. The best agreement was found with the B3PW91/6È31]G* calculation. These quantum chemical methods were also employed to predict the vibrational spectra providing a good agreement with the experimental Raman spectra measured from the liquid sample. It is shown that the analysis of the vibrational spectra provides a sound basis for the determination of the conformation and conÐguration of RÈNxSxO compounds. Raman excitation proÐles were determined in the range from 514 to 413 nm. Most of the modes are predominantly enhanced via the. , sigma): ClÈC\1.771(2), CxO\1.184(3), CÈS\1.750(2), SÈN\1.666(2), NxS\1.534(2), SxO\1.455(2), ClCO\122.9(2), ClCS\107.1(1), OCS\130.0(2), CSN\97.4(1), SNS\122.3(1). NSO\118.0(1), OCSN\[1.9, ClCSN\178.0, CSNS\[178.0, SNSO\[1.2. These experimental parameters compare satisfactorily with those obtained by ab initio and DFT calculations. The best agreement was found with the B3PW91/6È31]G* calculation. These quantum chemical methods were also employed to predict the vibrational spectra providing a good agreement with the experimental Raman spectra measured from the liquid sample. It is shown that the analysis of the vibrational spectra provides a sound basis for the determination of the conformation and conÐguration of RÈNxSxO compounds. Raman excitation proÐles were determined in the range from 514 to 413 nm. Most of the modes are predominantly enhanced via theÈC\1.771(2), CxO\1.184(3), CÈS\1.750(2), SÈN\1.666(2), NxS\1.534(2), SxO\1.455(2), ClCO\122.9(2), ClCS\107.1(1), OCS\130.0(2), CSN\97.4(1), SNS\122.3(1). NSO\118.0(1), OCSN\[1.9, ClCSN\178.0, CSNS\[178.0, SNSO\[1.2. These experimental parameters compare satisfactorily with those obtained by ab initio and DFT calculations. The best agreement was found with the B3PW91/6È31]G* calculation. These quantum chemical methods were also employed to predict the vibrational spectra providing a good agreement with the experimental Raman spectra measured from the liquid sample. It is shown that the analysis of the vibrational spectra provides a sound basis for the determination of the conformation and conÐguration of RÈNxSxO compounds. Raman excitation proÐles were determined in the range from 514 to 413 nm. Most of the modes are predominantly enhanced via the\122.9(2), ClCS\107.1(1), OCS\130.0(2), CSN\97.4(1), SNS\122.3(1). NSO\118.0(1), OCSN\[1.9, ClCSN\178.0, CSNS\[178.0, SNSO\[1.2. These experimental parameters compare satisfactorily with those obtained by ab initio and DFT calculations. The best agreement was found with the B3PW91/6È31]G* calculation. These quantum chemical methods were also employed to predict the vibrational spectra providing a good agreement with the experimental Raman spectra measured from the liquid sample. It is shown that the analysis of the vibrational spectra provides a sound basis for the determination of the conformation and conÐguration of RÈNxSxO compounds. Raman excitation proÐles were determined in the range from 514 to 413 nm. Most of the modes are predominantly enhanced via the\[1.9, ClCSN\178.0, CSNS\[178.0, SNSO\[1.2. These experimental parameters compare satisfactorily with those obtained by ab initio and DFT calculations. The best agreement was found with the B3PW91/6È31]G* calculation. These quantum chemical methods were also employed to predict the vibrational spectra providing a good agreement with the experimental Raman spectra measured from the liquid sample. It is shown that the analysis of the vibrational spectra provides a sound basis for the determination of the conformation and conÐguration of RÈNxSxO compounds. Raman excitation proÐles were determined in the range from 514 to 413 nm. Most of the modes are predominantly enhanced via theab initio and DFT calculations. The best agreement was found with the B3PW91/6È31]G* calculation. These quantum chemical methods were also employed to predict the vibrational spectra providing a good agreement with the experimental Raman spectra measured from the liquid sample. It is shown that the analysis of the vibrational spectra provides a sound basis for the determination of the conformation and conÐguration of RÈNxSxO compounds. Raman excitation proÐles were determined in the range from 514 to 413 nm. Most of the modes are predominantly enhanced via theÈ31]G* calculation. These quantum chemical methods were also employed to predict the vibrational spectra providing a good agreement with the experimental Raman spectra measured from the liquid sample. It is shown that the analysis of the vibrational spectra provides a sound basis for the determination of the conformation and conÐguration of RÈNxSxO compounds. Raman excitation proÐles were determined in the range from 514 to 413 nm. Most of the modes are predominantly enhanced via theÈNxSxO compounds. Raman excitation proÐles were determined in the range from 514 to 413 nm. Most of the modes are predominantly enhanced via thevia the p]p* transition at 296 nm but additional intensity is derived from low-electronic transitions at ca. 450 and 430 nm which are too weak to be detectable in the UV/VIS absorption spectra.]p* transition at 296 nm but additional intensity is derived from low-electronic transitions at ca. 450 and 430 nm which are too weak to be detectable in the UV/VIS absorption spectra.

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