Relativistic effects in triphenylbismuth and their influence on molecular structure and spectroscopic properties.

Raphael J F Berger, Daniel Rettenwander, Stefan Spirk, Christian Wolf, Michael Patzschke, Martin Ertl, Uwe Monkowius, Norbert W Mitzel

Fachbereich für Materialwissenschaften und Physik, Paris-Lodron Universität Salzburg, Hellbrunnerstr. 34, A-5020 Salzburg, Austria. raphael.berger@sbg.ac.at

Physical chemistry chemical physics : PCCP 2012 Nov 28

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Relativistic effects in triphenylbismuth have been investigated using a combined experimental and theoretical approach. The influence of these effects on the molecular structure (determined by gas electron diffraction) has been evaluated by means of quantum chemical calculations which consider scalar-relativistic and relativistic effects causing electronic spin-orbit coupling. Besides the molecular structure, different types of spectroscopic techniques (IR, NMR, UV-vis) have been applied and their results have been set in contrast with the results derived from quantum chemical calculations.

Citation

Raphael J F Berger, Daniel Rettenwander, Stefan Spirk, Christian Wolf, Michael Patzschke, Martin Ertl, Uwe Monkowius, Norbert W Mitzel. Relativistic effects in triphenylbismuth and their influence on molecular structure and spectroscopic properties. Physical chemistry chemical physics : PCCP. 2012 Nov 28;14(44):15520-4