Experimental and theoretical characterization of molecular complexes formed between OCS and XY molecules (X, Y = F, Cl and Br) and their role in photochemical matrix reactions
Molecular complexes between OCS and ClF, Cl(2), Br(2), or BrCl have for the first time been isolated in solid matrixes at low temperature, and characterized by their IR spectra. 1 : 1 adducts between OCS and ClF, Cl(2), or BrCl were formed by broad-band UV-visible photolysis of matrix-isolated FC(O)...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2010-01, Vol.12 (3), p.563-571 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | PICONE, A. Lorena DELLA VEDOVA, Carlos O WILLNER, Helge DOWNS, Anthony J ROMANO, Rosana M |
| description | Molecular complexes between OCS and ClF, Cl(2), Br(2), or BrCl have for the first time been isolated in solid matrixes at low temperature, and characterized by their IR spectra. 1 : 1 adducts between OCS and ClF, Cl(2), or BrCl were formed by broad-band UV-visible photolysis of matrix-isolated FC(O)SCl, ClC(O)SCl or BrC(O)SCl, respectively. Co-deposition of gaseous mixtures of OCS and ClF or Br(2) diluted with Ar on a CsI window cooled to approximately 15 K led to the identification of 1 : 1 complexes, while similar mixtures of OCS and Cl(2) gave rise mainly to 1 : 2 species. The differences in the structures and stoichiometries of the molecular complexes may well be responsible for the different reaction channels observed for the photochemical matrix reactions between OCS and Cl(2) or Br(2). The structures, energy differences, vibrational spectra, and bonding properties of all the possible complexes formed between OCS and XY (XY = ClF, Cl(2), Br(2), or BrCl) have been studied with different theoretical approximations. |
| doi_str_mv | 10.1039/b914862k |
| format | Article |
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Lorena ; DELLA VEDOVA, Carlos O ; WILLNER, Helge ; DOWNS, Anthony J ; ROMANO, Rosana M</creator><creatorcontrib>PICONE, A. Lorena ; DELLA VEDOVA, Carlos O ; WILLNER, Helge ; DOWNS, Anthony J ; ROMANO, Rosana M</creatorcontrib><description>Molecular complexes between OCS and ClF, Cl(2), Br(2), or BrCl have for the first time been isolated in solid matrixes at low temperature, and characterized by their IR spectra. 1 : 1 adducts between OCS and ClF, Cl(2), or BrCl were formed by broad-band UV-visible photolysis of matrix-isolated FC(O)SCl, ClC(O)SCl or BrC(O)SCl, respectively. Co-deposition of gaseous mixtures of OCS and ClF or Br(2) diluted with Ar on a CsI window cooled to approximately 15 K led to the identification of 1 : 1 complexes, while similar mixtures of OCS and Cl(2) gave rise mainly to 1 : 2 species. The differences in the structures and stoichiometries of the molecular complexes may well be responsible for the different reaction channels observed for the photochemical matrix reactions between OCS and Cl(2) or Br(2). 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Lorena</creatorcontrib><creatorcontrib>DELLA VEDOVA, Carlos O</creatorcontrib><creatorcontrib>WILLNER, Helge</creatorcontrib><creatorcontrib>DOWNS, Anthony J</creatorcontrib><creatorcontrib>ROMANO, Rosana M</creatorcontrib><title>Experimental and theoretical characterization of molecular complexes formed between OCS and XY molecules (X, Y = F, Cl and Br) and their role in photochemical matrix reactions</title><title>Physical chemistry chemical physics : PCCP</title><addtitle>Phys Chem Chem Phys</addtitle><description>Molecular complexes between OCS and ClF, Cl(2), Br(2), or BrCl have for the first time been isolated in solid matrixes at low temperature, and characterized by their IR spectra. 1 : 1 adducts between OCS and ClF, Cl(2), or BrCl were formed by broad-band UV-visible photolysis of matrix-isolated FC(O)SCl, ClC(O)SCl or BrC(O)SCl, respectively. Co-deposition of gaseous mixtures of OCS and ClF or Br(2) diluted with Ar on a CsI window cooled to approximately 15 K led to the identification of 1 : 1 complexes, while similar mixtures of OCS and Cl(2) gave rise mainly to 1 : 2 species. The differences in the structures and stoichiometries of the molecular complexes may well be responsible for the different reaction channels observed for the photochemical matrix reactions between OCS and Cl(2) or Br(2). The structures, energy differences, vibrational spectra, and bonding properties of all the possible complexes formed between OCS and XY (XY = ClF, Cl(2), Br(2), or BrCl) have been studied with different theoretical approximations.</description><subject>Bromine - chemistry</subject><subject>Chemistry</subject><subject>Chlorine - chemistry</subject><subject>Exact sciences and technology</subject><subject>Fluorine - chemistry</subject><subject>General and physical chemistry</subject><subject>Halogens - chemistry</subject><subject>Models, Molecular</subject><subject>Molecular Conformation</subject><subject>Photochemical Processes</subject><subject>Photochemistry</subject><subject>Physical chemistry of induced reactions (with radiations, particles and ultrasonics)</subject><subject>Quantum Theory</subject><subject>Sulfur Oxides - chemistry</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpF0VtLwzAUB_Agipcp-AkkL-IEp7m0WfrggxubioIPKsynkqanrNo2Nclw-qX8ikZ38SkJ_Pifk3MQOqTknBKeXGQJjaRgbxtol0aC9xIio831vS920J5zr4QQGlO-jXYYIULwiO2i79G8BVvW0HhVYdXk2E_BWPClDm89VVZpH8CX8qVpsClwbSrQs0pZrE3dVjAHhwtja8hxBv4DoMEPw8e_qMnLSgfTnZzhF3yJx2d4uKg0sKeriqXFNkhcNridGm_0FOq_DmrlbTnHFkIboQG3j7YKVTk4WJ4d9DwePQ1vevcP17fDq_ue5pT5XqI4RBAJKopIJqrIs1jqJFKQAwGdQ9zPJIAGponMdSIASJEwoqmkRORC8Q46WeS21rzPwPm0Lp2GqlINmJlL-5xLISRjQXYXUlvjnIUibcM8lf1MKUl_t5MOFtu5C_RoGTrLwrzWcLWOAI6XQLnw-8KqRpfu3zEes5gw_gOGjplt</recordid><startdate>20100101</startdate><enddate>20100101</enddate><creator>PICONE, A. 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Lorena ; DELLA VEDOVA, Carlos O ; WILLNER, Helge ; DOWNS, Anthony J ; ROMANO, Rosana M</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c312t-9a3e4e4616f489afdb58c94aede0ecde57b8eece2c08dc96ee0f920c18106d6a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><topic>Bromine - chemistry</topic><topic>Chemistry</topic><topic>Chlorine - chemistry</topic><topic>Exact sciences and technology</topic><topic>Fluorine - chemistry</topic><topic>General and physical chemistry</topic><topic>Halogens - chemistry</topic><topic>Models, Molecular</topic><topic>Molecular Conformation</topic><topic>Photochemical Processes</topic><topic>Photochemistry</topic><topic>Physical chemistry of induced reactions (with radiations, particles and ultrasonics)</topic><topic>Quantum Theory</topic><topic>Sulfur Oxides - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>PICONE, A. Lorena</creatorcontrib><creatorcontrib>DELLA VEDOVA, Carlos O</creatorcontrib><creatorcontrib>WILLNER, Helge</creatorcontrib><creatorcontrib>DOWNS, Anthony J</creatorcontrib><creatorcontrib>ROMANO, Rosana M</creatorcontrib><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>PICONE, A. Lorena</au><au>DELLA VEDOVA, Carlos O</au><au>WILLNER, Helge</au><au>DOWNS, Anthony J</au><au>ROMANO, Rosana M</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Experimental and theoretical characterization of molecular complexes formed between OCS and XY molecules (X, Y = F, Cl and Br) and their role in photochemical matrix reactions</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><addtitle>Phys Chem Chem Phys</addtitle><date>2010-01-01</date><risdate>2010</risdate><volume>12</volume><issue>3</issue><spage>563</spage><epage>571</epage><pages>563-571</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><abstract>Molecular complexes between OCS and ClF, Cl(2), Br(2), or BrCl have for the first time been isolated in solid matrixes at low temperature, and characterized by their IR spectra. 1 : 1 adducts between OCS and ClF, Cl(2), or BrCl were formed by broad-band UV-visible photolysis of matrix-isolated FC(O)SCl, ClC(O)SCl or BrC(O)SCl, respectively. Co-deposition of gaseous mixtures of OCS and ClF or Br(2) diluted with Ar on a CsI window cooled to approximately 15 K led to the identification of 1 : 1 complexes, while similar mixtures of OCS and Cl(2) gave rise mainly to 1 : 2 species. The differences in the structures and stoichiometries of the molecular complexes may well be responsible for the different reaction channels observed for the photochemical matrix reactions between OCS and Cl(2) or Br(2). The structures, energy differences, vibrational spectra, and bonding properties of all the possible complexes formed between OCS and XY (XY = ClF, Cl(2), Br(2), or BrCl) have been studied with different theoretical approximations.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><pmid>20066342</pmid><doi>10.1039/b914862k</doi><tpages>9</tpages></addata></record> |
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| source | MEDLINE; Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Bromine - chemistry Chemistry Chlorine - chemistry Exact sciences and technology Fluorine - chemistry General and physical chemistry Halogens - chemistry Models, Molecular Molecular Conformation Photochemical Processes Photochemistry Physical chemistry of induced reactions (with radiations, particles and ultrasonics) Quantum Theory Sulfur Oxides - chemistry |
| title | Experimental and theoretical characterization of molecular complexes formed between OCS and XY molecules (X, Y = F, Cl and Br) and their role in photochemical matrix reactions |
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