Red- versus blue-shifting hydrogen bonds: Are there fundamental distinctions?

Journal of Physical Chemistry A

Volumn 106, Issue 9, 2002, Pages 1784-1789

  Scheiner, Steve ^a   Kar, Tapas ^a  

^a UTAH STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COVALENT BOND LENGTHS;

BINDING ENERGY; CARRIER CONCENTRATION; COMPLEXATION; PERTURBATION TECHNIQUES; TOPOLOGY;

HYDROGEN BONDS;

EID: 0037035204     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp013702z     Document Type: Article

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58. 3 are the direct cause of the stretch observed in r(CH) (although they presumably meant to say a contraction). In any case, our own calculations (MP2/6-31++G**) demonstrate that the reverse is also tree: contraction of r(CH) in this molecule, by 0.001 Å, causes the CF bonds to stretch (by 0.0004 Å). It would hence be just as fair to claim that it is the CH contraction that is the cause, and the CF stretch the consequence, in this molecule.