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Synthesis of Tetraborylethenes and 1,1,1′,1′‐Tetra‐ and Hexaborylethanes; Electronic Interactions in Tetraborylethenes and 1,1,1′,1′‐Tetraborylethanes, and HF‐SCF Calculations
Author(s) -
Bluhm Martin,
Maderna Andreas,
Pritzkow Hans,
Bethke Sabine,
Gleiter Rolf,
Siebert Walter
Publication year - 1999
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(199910)1999:10<1693::aid-ejic1693>3.0.co;2-9
Subject(s) - chemistry , natural bond orbital , agostic interaction , intramolecular force , tetra , catechol , catalysis , boron , computational chemistry , crystallography , medicinal chemistry , stereochemistry , organic chemistry , density functional theory , metal
The catechol‐substituted diboranes(4) 1 react with the catechol‐substituted diborylacetylenes 2 , in the presence of [Pt(PPh 3 ) 2 (C 2 H 4 )] or [Pt(PPh 3 ) 4 ], to give tetra‐ and hexaborylethane derivatives. When [Pt(cod) 2 ] is used as catalyst, the tetraborylethene 5a is formed exclusively. Catalytic hydrogenation of 5a affords the 1,1,1′,1′‐tetraborylethane 4a , which has been studied by an X‐ray structure analysis. Natural Bond Orbital (NBO) analyses for the RHF/3–21G optimized geometries of 4a and 5a reveal intramolecular stabilization of the boron p z orbital. This covers B–O, B–B, and agostic interactions. The photoelectron spectrum of 5a is reported