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Application of the Combined ab initio/IGLO/NMR Method to Resolve the B 6 H 12 Structural Question
Author(s) -
Bühl Michael,
von Ragué Schleyer Paul
Publication year - 1990
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.199008861
Subject(s) - ab initio , ab initio quantum chemistry methods , computational chemistry , diffraction , chemical shift , chemistry , electron diffraction , crystallography , molecule , physics , quantum mechanics , organic chemistry
Reliably checking, or even possibly in some cases replacing the need for experiment is a facility of the combined ab initio/IGLO/ NMR method being increasingly applied for the solution of complex structural questions. The method throws doubt on the structure assigned to B 6 H 12 ( 1 ) on the basis of gasphase electron diffraction (GED), as the alternative, calculated (MP2/6‐31G * ) structure shown in the figure, results in calculated 11 B‐NMR shifts which more closely match experimentally observed chemical shifts than those calculated using the GED structure.