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Breakdown of Bond Length‐Bond Strength Correlation: A Case Study
Author(s) -
Kaupp Martin,
Metz Bernhard,
Stoll Hermann
Publication year - 2000
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20001215)39:24<4607::aid-anie4607>3.0.co;2-l
Subject(s) - bond length , bond strength , fluorine , bond dissociation energy , molecular geometry , dissociation (chemistry) , bond , ab initio , correlation , chemistry , computational chemistry , materials science , crystallography , molecule , mathematics , organic chemistry , geometry , crystal structure , adhesive , layer (electronics) , finance , economics
Stronger does not automatically mean shorter! That the correlation between bond lengths and bond strengths intuitively expected and frequently applied in interpretations of molecular structure is not always valid, is confirmed by bond lengths, dissociation energies, and force constants computed at state‐of‐the‐art ab initio levels for a series of fluorine‐substituted stannanes Sn 2 H 6− n F n . The lack of correlation is attributed to hybridization defects (decrease of the p/s hybridization ratio with increasing fluorine substitution).