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Solvation Effects on Geometry and Chemical Shifts. An Ab Initio/IGLO Reconciliation of Apparent Experimental Inconsistencies on H 3 B · NH 3
Author(s) -
Bühl Michael,
Steinke Thomas,
von Ragué Schleyer Paul,
Boese Roland
Publication year - 1991
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.199111601
Subject(s) - solvation , ab initio , chemistry , polar , aqueous solution , solvent , solvent effects , molecule , hexane , ab initio quantum chemistry methods , molecular geometry , computational chemistry , chemical polarity , organic chemistry , physics , astronomy
To what extent can the structural parameters of a molecule be altered by the surrounding medium? According to model calculations in a polar solvent continuum, the BN bond length in H 3 B. NH 3 in aqueous solution is indicated to be shortened by ca. 0.1 Å over the value in the gas phase (1.672 Å, microwave), i.e. to nearly the BN separation in the solidstate (1.564 Å, X‐ray). Similar calculations with the solvent hexane gave a value of 1.62 Å.