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Twist average method

In some cases it is necessary to consider complex trial functions, for instance in the presence of a magnetic field [29] or in the twist average method to be discussed later [30]. In these cases we have to deal with a trial function of the form... [Pg.655]

One of the most talked-about dream targets of synthesis, dodeca-hedrane (123), has been studied repeatedly by the MM method (128,235). Recent MM2 calculations (234) predict a heat of formation of 22.15 kcal/mol, incidentally equal to the average from the two previous values 45 .28 by the Allinger 1971 force field, and -0.22 kcal/mol by the Schleyer force field (26a). In the If, structure a very high strain energy is predicted by these two force fields because of the perfect eclipsed orientation of all the C—C as well as C—H bonds. Ermer calculated twisted conformations for this molecule with the CFF and confirmed that the I, structure was the GMEC (324,324a). [Pg.176]

See other pages where Twist average method is mentioned: [Pg.709]    [Pg.663]    [Pg.663]    [Pg.249]    [Pg.103]    [Pg.548]    [Pg.117]    [Pg.428]    [Pg.548]    [Pg.669]    [Pg.59]    [Pg.122]    [Pg.75]    [Pg.476]    [Pg.25]    [Pg.266]    [Pg.41]    [Pg.185]    [Pg.199]    [Pg.22]    [Pg.548]    [Pg.41]    [Pg.25]    [Pg.404]    [Pg.428]    [Pg.266]    [Pg.111]    [Pg.3720]    [Pg.142]    [Pg.527]    [Pg.1284]    [Pg.255]    [Pg.63]    [Pg.300]    [Pg.306]    [Pg.190]    [Pg.60]    [Pg.887]    [Pg.248]    [Pg.427]    [Pg.7]    [Pg.277]    [Pg.401]    [Pg.21]    [Pg.780]    [Pg.314]   
See also in sourсe #XX -- [ Pg.655 ]



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