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Structure of 2,4,6‐Tri‐ tert ‐butyl‐1,3,5‐triphosphabenzene and of 2,4‐Di‐ tert ‐butyl‐1,3‐diphosphabenzene: X‐ray Analysis, Photoelectron Spectra and Molecular Orbital Calculations
Author(s) -
Gleiter Rolf,
Lange Holger,
Binger Paul,
Stannek Jörg,
Krüger Carl,
Bruckmann Joachim,
Zenneck Ulrich,
Kummer Susanne
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<1619::aid-ejic1619>3.0.co;2-s
Subject(s) - chemistry , molecular orbital , x ray , spectral line , crystallography , x ray photoelectron spectroscopy , computational chemistry , stereochemistry , molecule , organic chemistry , nuclear magnetic resonance , physics , astronomy , quantum mechanics
The structure of 2,4,6‐tri‐ tert ‐butyl‐1,3,5‐triphosphabenzene ( 1 ) as well as the He(I) photoelectron spectra of 1 and 2,4‐di‐ tert ‐butyl‐1,3‐diphosphabenzene ( 2 ) have been investigated. It was found that 1 is planar with average C–P–C angles of 109.3° (±0.3°) and P–C–P angles of 130.7° (± 0.4°). All P–C bond lengths amount to 1.727 (± 0.008) Å. The PE spectra were interpreted by comparison with the results of ab initio calculations (RHF/ 6‐31G*). They reveal a splitting of the lone pairs on P in 2 of 0.7 eV.