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Theoretical Comparison of the Electronic Structures of [PhN 2 ] + and [PhP 2 ] + – Can the Benzenediphosphonium Cation Exist in the Gas Phase?
Author(s) -
PfisterGuillouzo Geneviève,
Chrostowska Anna,
Sotiropoulos JeanMarc,
Romanenko Vadim D.
Publication year - 1998
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/(sici)1099-0682(199811)1998:11<1821::aid-ejic1821>3.0.co;2-p
Subject(s) - chemistry , gas phase , quantum chemical , ab initio , ion , electronic structure , computational chemistry , ab initio quantum chemistry methods , phase (matter) , quantum chemistry , crystallography , stereochemistry , crystal structure , organic chemistry , molecule , supramolecular chemistry
Ab initio quantum‐chemical investigations are used to outline the main differences between the phenyldiazonium cation [PhN 2 ] + ( 1a , b ) and its P analogue [PhP 2 ] + ( 2a , b ). Our results show that in contrast to 1 , 2b exists preferentially as a bridged structure. The phenyl ion affinity toward P 2 has been determined and suggests that the phenyldiphosphonium cation should be stable in the gas phase and that it is probably accessible by reaction between P 2 and Ph + .