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Catalytic Abilities of [(C 6 F 5 ) 2 BR] (R=NC 4 H 4 and NC 4 H 8 ) Deduced from Experimental and Theoretical Charge‐Density Investigations
Author(s) -
Flierler Ulrike,
Leusser Dirk,
Ott Holger,
Kehr Gerald,
Erker Gerhard,
Grimme Stefan,
Stalke Dietmar
Publication year - 2009
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200802344
Subject(s) - borane , quantum chemical , multipole expansion , catalysis , chemistry , density functional theory , diffraction , electron density , crystallography , computational chemistry , topology (electrical circuits) , electron , atomic physics , materials science , physics , molecule , quantum mechanics , mathematics , combinatorics , organic chemistry
Marginal difference, huge impact : The topological analyses of the electron‐density distributions obtained from experiment (see figure) and quantum‐chemical calculations in the two title compounds can consistently explain marginal changes in bonding and rationalize different catalytic abilitiesThe electronic structures of the compounds bis(pentafluorophenyl)( N ‐pyrrolyl)borane ( 1 ) and bis(pentafluorophenyl)( N ‐pyrrolidinyl)borane ( 2 ) were investigated by low‐temperature high‐resolution X‐ray diffraction experiments and subsequent multipole refinements. Additionally, DFT calculations were performed. The topological analyses of the electron‐density distributions obtained from experiments and from quantum‐chemical calculations are described and discussed. In this paper reasons for the different reactivities of the compounds are provided.