Coupled cluster calculations of interaction energies in benzene-fluorobenzene van der Waals complexes

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Abstract

Benzene-fluorobenzene complexes are used as model systems to simulate the interactions of the SBB-HCAII protein-ligand complex. Using the second-order Moller-Plesset [MP2] and the coupled cluster singles and doubles including connected triple excitations models recently implemented with Cholesky decompositions we evaluate accurate interaction energies for several benzene-fluorobenzene van der Waals complexes. We consider edge-to-face interactions and compare the results to those from a recent MP2 study and to experimental findings. In contrast to experimental trends, we find that the interaction tends to decrease with increasing fluorination and conclude that benzene-fluorobenzene complexes are too simple to simulate the full SBB-HCAII protein-ligand system. (c) 2007 Elsevier B.V. All rights reserved.

Details

Authors
  • Berta Fernandez
  • Thomas Pedersen
  • Alfredo Sanchez de Meras
  • Henrik Koch
Organisations
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Theoretical Chemistry
Original languageEnglish
Pages (from-to)332-335
JournalChemical Physics Letters
Volume441
Issue number4-6
Publication statusPublished - 2007
Publication categoryResearch
Peer-reviewedYes

Bibliographic note

The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)