In the pursuit of small "red shift" of C-H stretching vibrational frequency of C-H⋯π interactions for benzene dimer: How to amend MP2 calculations to reproduce the experimental results

Journal of Chemical Physics

Volumn 130, Issue 8, 2009, Pages

  Dinadayalane, T C ^a   Leszczynski, Jerzy ^a  

^a JACKSON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ASTROPHYSICS; DOPPLER EFFECT;

BENZENE DIMERS; BLUE SHIFTS; C-H BONDS; COUNTERPOISE CORRECTIONS; RED SHIFTS; VIBRATIONAL FREQUENCIES;

BENZENE;

EID: 61449177030     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3085815     Document Type: Article

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31. The structure BT3 is similar to the one reported by Lee (Ref.). The putative structures of configuration BT3 collapsed to BT2 configuration upon standard and CP-corrected gradient optimizations at the MP2/6-31 G level. We could not obtain structure BT3 at the MP2/aug- (d,p) -6-311 G level using standard optimization procedure since the putative structures collapsed to parallel displaced configuration.
32. See EPAPS Document No. E-JCPSA6-130-040909 for supplemental material of full citation for Ref., 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.