Investigation of the structural conformation of biphenyl by solid state 13C NMR and quantum chemical NMR shift calculations

http://dx.doi.org/10.1021/jp004314k
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Publication Type abstract
School or College College of Engineering
Department Materials Science & Engineering
Creator Pugmire, Ronald J.
Other Author Barich, Dewey H.; Grant, David M.; Iuliucci, Robbie J.
Title Investigation of the structural conformation of biphenyl by solid state 13C NMR and quantum chemical NMR shift calculations
Date 2001
Description The principal values of the 13C chemical-shift tensor (CST) for biphenyl have been determined with the FIREMAT experiment. The internal dihedral angle between the benzene rings in biphenyl is estimated to fall between 10 and 20° on the basis of quantum mechanical calculations of the CST principal values. A composite model of motion in the system, with contributions both from internal jumping between enantiomeric structures and from overall molecular librations, yields the smallest variance between predicted and measured values for an internal twist angle of 15° between the rings and a mean libration angle of ±12° from the most favored molecular orientation. The composite model is clearly preferred to a motionless model (with >98% probability) and is also preferred over either of the isolated contributing dynamics, i.e., only libration or only internal jumping.
Type Text
Publisher American Chemical Society
Volume 105
Issue 28
First Page 6780
Last Page 6784
Subject Carbon-13; Chemical-shift tensor; biphenyl; FIREMAT
Language eng
Bibliographic Citation Barich, D. H., Pugmire, R. J., Grant, D. M, & Iuliucci, R. J. (2001). Investigation of the structural conformation of biphenyl by solid state 13C NMR and quantum chemical NMR shift calculations. Journal of Physical Chemistry A, 105(28), 6780-4.
Rights Management (c)American Chemical Society http://dx.doi.org/10.1021/jp004314k
Format Medium application/pdf
Identifier ir-main,7005
ARK ark:/87278/s6c25f54
Setname ir_uspace
Date Created 2012-08-01
Date Modified 2021-05-06
ID 708011
Reference URL https://collections.lib.utah.edu/ark:/87278/s6c25f54
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