Structure, conformations, and internal hydrogen bonding in gaseous 4-fluorobutan-1-ol. Gas-phase electron diffraction and Ab initio study

Journal of Physical Chemistry A

Volumn 105, Issue 41, 2001, Pages 9587-9594

  Traetteberg, Marit ^a   Richardson, Alan D ^a,b   Hedberg, Kenneth ^b   Winter, Rolf W ^a   Gard, Gary L ^b  

^a OREGON STATE UNIVERSITY   (United States)

^b NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; DERIVATIVES; ELECTRON DIFFRACTION; HYDROGEN BONDS; MOLECULAR STRUCTURE; SEPARATION;

GAS-PHASE ELECTRON DIFFRACTION (GED);

AROMATIC COMPOUNDS;

EID: 0035909757     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp012392h     Document Type: Article

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19. This arrangement was one of timing and convenience. Much ofthe work in setting up the models was completed before it was decided to carry out the calculations at higher theoretical levels. In any case, the bondlength and bond-angle differences are not much different for calculations at different theoretical levels.
20. Because of the complexity of the system and the many approximations being applied, it was deemed of no consequence whether the geometry of the conformers was calculated on the basis of ra or ra parameters; it was therefore decided to use the ra approach, ignoring corrections for shrinkage effects.