A new polymorph of phenylselenium trichloride

Autor:	Jamie S. Ritch, Hannah R. Bloomfield
Rok vydání:	2019
Předmět:	Selenium Compound selenium compound crystal structure phenylselenium trichloride Chemistry polymorph Dimer Trihalide Crystal structure chemistry 010402 general chemistry 010403 inorganic & nuclear chemistry Condensed Matter Physics 01 natural sciences 0104 chemical sciences chalcogen-halogen interaction Inorganic Chemistry Crystallography chemistry.chemical_compound Materials Chemistry Density functional theory Physical and Theoretical Chemistry crystallography
Zdroj:	Acta Crystallographica Section C Structural Chemistry. 75:1471-1474
ISSN:	2053-2296
DOI:	10.1107/s2053229619013019
Popis:	A second polymorph of phenylselenium trichloride, PhSeCl3 or C6H5Cl3Se, is disclosed, which is comprised of asymmetric chlorine-bridged noncovalent dimer units rather than polymeric chains. These dimers are each weakly bound to an adjacent dimer through noncovalent Se...Cl bonding interactions. Phenyl rings within each dimer are oriented in a syn fashion. Density functional theory (DFT) calculations reveal that the putative anti isomer is within 5 kJ mol−1 of the experimentally observed form. This structure represents the first additional polymorph discovered for an organoselenium trihalide compound.
Databáze:	OpenAIRE
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