CCL: PES scan of biphenyl

 Sent to CCL by: Vincent Xianlong Wang [xloongw!A!yahoo.com]
 Hi Xu,
 The PES has been calculated before. See,
 (1) Cacelli, I.; Prampolini, G. Torsional Barriers and
 Correlations between Dihedarls in p-Polyphenyls. J.
 Phys. Chem. A 2003, 107, 8665-8670.
 In order to scan the PES with respect to the internal
 rotation of the phenyl groups, you need to define the
 internal rotational coordinate properly.
 Best regards,
 Xianlong
 --- "Xu Wang xwang6 . uky.edu"
 <owner-chemistry!^!ccl.net> wrote:
 > Sent to CCL by: "Xu  Wang" [xwang6.:.uky.edu]
 > I have a question about the potential energy surface
 > scan for biphenyl (C12H10) about the dihedral angle
 > between the two phenyl rings.  The purpose of this
 > calculation is to find out the rotational barrier of
 > two phenyl rings.  However, it seems that instead of
 > twisting the entire phenyl group, only a single
 > carbon and hydrogen atom move as I do the scan.  I
 > know some researchers have done this kind of work
 > before.  I wonder if anyone of you knows how to work
 > this out. PS, I was using Gaussview 3.09 to build up
 > the input file.  Thanks!
 >
 >
 >
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