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In the pursuit of small “red shift” of C–H stretching vibrational frequency of interactions for benzene dimer: How to amend MP2 calculations to reproduce the experimental results
16.S. E. Wheeler and K. N. Houk, J. Am. Chem. Soc. 130, 10854 (2008).
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29.M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 03, revision D.01, Gaussian, Inc., Wallingford CT, 2004.
31.The structure BT3 is similar to the one reported by Lee et al. (Ref. 1). The putative structures of configuration BT3 collapsed to BT2 configuration upon standard and CP-corrected gradient optimizations at the level. We could not obtain structure BT3 at the level using standard optimization procedure since the putative structures collapsed to parallel displaced configuration.
See EPAPS Document No. E-JCPSA6-130-040909
for supplemental material of full citation for Ref. 29
, the structures of C–H stretching vibrational frequency modes along with the vibrational frequency values for various T-shaped configurations of the benzene dimer obtained at the MP2/aug-cc-pVDZ level with and without CP correction, the C–H stretching vibrational frequencies for the benzene dimer and the frequency shifts with respect to free benzene, and the number of imaginary frequencies and their values at three different levels considered with and without CP correction. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html
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For the bent T-shaped benzene dimer, the vibrational frequencies at the MP2/aug-cc-pVDZ level with counterpoise correction reproduce experimental results of the small “red shifts” of C–H stretching, while those without counterpoise correction yield considerable “blue shift.” Counterpoise correction also affects the C–H bond distances of interactions as well as intermoiety distances.
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