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A new polymorph of phenylselenium trichloride
Author(s) -
Bloomfield Hannah R.,
Ritch Jamie S.
Publication year - 2019
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229619013019
Subject(s) - trihalide , dimer , non covalent interactions , chemistry , crystallography , density functional theory , stereochemistry , hydrogen bond , computational chemistry , molecule , organic chemistry , halide
A second polymorph of phenylselenium trichloride, PhSeCl 3 or C 6 H 5 Cl 3 Se, 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.