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

T C Dinadayalane; Jerzy Leszczynski

doi:10.1063/1.3085815

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

J Chem Phys. 2009 Feb 28;130(8):081101. doi: 10.1063/1.3085815.

Authors

T C Dinadayalane¹, Jerzy Leszczynski

Affiliation

¹ Department of Chemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, Mississippi 39217, USA.

PMID: 19256586
DOI: 10.1063/1.3085815

Abstract

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 C-H...pi interactions as well as intermoiety distances.