Subject: MORE DFT REFS

From: "E. Lewars" <[email-masked]>
Date: Thu, 4 Jul 1996 14:39:49 -0400 (EDT)

1996 July 4

Some more refs to DFT:

(1)  Failure of DFT with transition states:
     B.G. Johnson recently reported that
     "regular Kohn-Shawm DFT is a complete failure for radical H abstractions"
      (Chem Phys Lett 221, 100 (1994)).

(2)   Another failure of DFT with transition states
      S. Gronert, G. L. Merrill and S.R. Kass, J. Org. Chem. 60 488 (1995):
      DFT failed to handle the transition state for  eliminatiion of fluoride
      ion from C2F5F. The ability of DFT "to elucidate complex reaction pathways"
      was questioned.

(3)   Failure of DFT with structure of carbon rings (cumulene vs.alkyne):
      JACS 1995 117 4405

(4)   (Failure of DFT in predicting aromaticity (MP2 wasn't great here too):
      JACS 1996 118 3519

   Other refs (apologies to authors for omitting names):

(5)     hydrocarbon radicals
        JACS 1993 115 6896
(6)     push-pull benzenes
        1993 115 10782
(7)     carbon chains
        JACS 1994 116 750
(8)     "DFT gains a following..."
        C&EN News, 1990, April 9
(9)     Comparison of accuracy of different functionals
        Chem Phys Lett 1995 246 40
(10)    Ring opening of cyclobutenes
        Int J Quantum Chem 1995 56 115
(11)    Bond E, bond strain
        JACS 1996 118 1529
(12)    IR Spectra
        J Phys Chem 1996 100 2819
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E. Lewars
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