The X-ray constrained wavefunction (XCW) approach is a reliable and widely used method of quantum crystallography that allows the determination of wavefunctions compatible with X-ray diffraction data. So far, all the existing XCW techniques have been developed in the framework of molecular orbital theory and, consequently, provide only pictures of the “experimental” electronic structures that are far from the traditional chemical perception. Here a new strategy is proposed that, by combining the XCW philosophy with the spin-coupled method of valence bond theory, enables direct extraction of traditional chemical information (e.g., weights of resonance structures) from X-ray diffraction measurements. Preliminary results have shown that the new technique is really able to efficiently capture the effects of the crystal environment on the electronic structure, and can be considered as a new useful tool to perform chemically sound analyses of the X-ray diffraction data.

X-ray Constrained Spin-Coupled Wavefunction : a New Tool to Extract Chemical Information from X-ray Diffraction Data / A. Genoni, D. Franchini, S. Pieraccini, M. Sironi. - In: CHEMISTRY-A EUROPEAN JOURNAL. - ISSN 0947-6539. - 24:58(2018), pp. 15507-15511. [10.1002/chem.201803988]

X-ray Constrained Spin-Coupled Wavefunction : a New Tool to Extract Chemical Information from X-ray Diffraction Data

A. Genoni
;
D. Franchini;S. Pieraccini;M. Sironi
2018

Abstract

The X-ray constrained wavefunction (XCW) approach is a reliable and widely used method of quantum crystallography that allows the determination of wavefunctions compatible with X-ray diffraction data. So far, all the existing XCW techniques have been developed in the framework of molecular orbital theory and, consequently, provide only pictures of the “experimental” electronic structures that are far from the traditional chemical perception. Here a new strategy is proposed that, by combining the XCW philosophy with the spin-coupled method of valence bond theory, enables direct extraction of traditional chemical information (e.g., weights of resonance structures) from X-ray diffraction measurements. Preliminary results have shown that the new technique is really able to efficiently capture the effects of the crystal environment on the electronic structure, and can be considered as a new useful tool to perform chemically sound analyses of the X-ray diffraction data.
quantum crystallography; spin-coupled method; valence bond theory; X-ray constrained wavefunction; X-ray diffraction; Catalysis; Organic Chemistry
Settore CHIM/02 - Chimica Fisica
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/598565
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