What Are the Preferred Horizontal Displacements in Parallel Aromatic-Aromatic Interactions? Significant Interactions at Large Displacements

Important interactions: The interactions between two benzene molecules in the parallel orientation are studied by means of crystallographic and computational methods. The results may have interesting applications in the study of systems containing aromatic molecules, including biomolecules and pharm...

Full description

Saved in:
Bibliographic Details
Published in:Chemphyschem 2011-12, Vol.12 (18), p.3511-3514
Main Authors: NINKOVIC, Dragan B, JANJIC, Goran V, VELJKOVIC, Dusan Z, SREDOJEVIC, Dusan N, ZARIC, Snezana D
Format: Article
Language:English
Subjects:
aromatic compounds
Atomic and molecular physics
Benzene - chemistry
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
computational chemistry
crystal structures
Crystallography, X-Ray
Density-functional theory
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Models, Molecular
noncovalent interactions
Physics
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Important interactions: The interactions between two benzene molecules in the parallel orientation are studied by means of crystallographic and computational methods. The results may have interesting applications in the study of systems containing aromatic molecules, including biomolecules and pharmaceuticals. The figure shows the minimum of a benzene dimer at a large offset (optimized geometry with an interaction energy of 2.01 kcal mol−1).
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.201100777