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On the BO Bond Length in Oxadiboriranes
Author(s) -
Bühl Michael,
Schaefer Henry Frederick,
von Rague Schleyer Paul,
Boese Roland
Publication year - 1993
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.199311541
Subject(s) - bond length , ab initio , bond , theoretical physics , physics , statistical physics , computational chemistry , chemistry , quantum mechanics , molecule , economics , finance
The moral of the story : when the experimental results do not agree with those of high‐level ab initio calculations, experimentalists are encouraged to consider other possible interpretations. Based on precise calculations on oxadiboriranes 1 a – c , it became clear that for the X‐ray structure analysis of 1 d a different refined model than the one originally published provides the “correct” structure.