An integrated environment for the analysis of chemical bonding based on immersive virtual reality is presented. Using a multiscreen stereoscopic projection system, researchers are cast into the world of atoms and molecules, where they can visualize at a human scale the electron charge rearrangement (computed via state-of-the-art quantum-chemical methods) occurring on bond formation throughout the molecular region. Thanks to specifically designed features, such a virtual laboratory couples the immediacy of an immersive experience with a powerful, recently developed method yielding quantitative, spatially detailed pictures of the several charge flows involved in the formation of a chemical bond. By means of two case studies on organometallic complexes, we show how familiar concepts in coordination chemistry, such as donation and back-donation charge flows, can be effectively identified and quantified to predict experimental observables. © 2018 Wiley Periodicals, Inc.
|Titolo:||Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual reality|
|Data di pubblicazione:||2018|
|Settore Scientifico Disciplinare:||Settore CHIM/02 - Chimica Fisica|
Settore CHIM/03 - Chimica Generale e Inorganica
|Parole Chiave:||charge rearrangement; chemical bonding; electron density; immersive virtual reality; molecular visualization; Chemistry (all); Computational Mathematics|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1002/jcc.25523|
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