Work

'Measuring' Electron Delocalization in ?-Conjugated Systems

Year: 2005

Type: article

Abstract: For the design of donor/acceptor functionalized ?-conjugated compounds, electron delocalization is a widely used concept to make structure–property predictions. In this work we present a method based on the NBO analysis, which allows selected conjugation paths in these compounds to be studied. The method maps information obtained from complex quantum calculation onto simple concepts used by general chemists.

Source: CHIMIA International Journal for Chemistry

DOI: 10.2533/000942905777676254

Authors: Maurizio Bruschi, Maria Grazia Giuffreda, Hans Peter Lüthi

Institutions: ETH Zurich, University of Milano-Bicocca, Laboratory of Physical Chemistry

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: diamond

Funders: National Science Foundation, Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung, National Supercomputing Center, Korea Institute of Science and Technology Information

Awards: Electronic structure and properties of large systems, G5599649393, G628552264