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Physical and chemical properties from the electron density distribution of materials

English title Physical and chemical properties from the electron density distribution of materials
Applicant Macchi Piero
Number 160157
Funding scheme Project funding (Div. I-III)
Research institution Departement für Chemie und Biochemie Universität Bern
Institution of higher education University of Berne - BE
Main discipline Physical Chemistry
Start/End 01.04.2015 - 30.09.2018
Approved amount 226'850.00
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Keywords (5)

polarizability; molecular orbital calculations; optical properties; electron density distribution; X-ray diffraction

Lay Summary (Italian)

Lead
Con questo progetto si intende investigare la relazione tra la distribuzione degli elettroni in molecole e in solidi e le loro proprietà opto-elettroniche, in particolare la rifrazione.Il metodo da noi sviluppato è basato sulle polarizzabilità atomiche e impiegato per razionalizzare le proprietà di un sistema. Questo consente non solo di ricostruire la rispettiva proprietà della molecola ma anche di “esportare” i contributi dei vari gruppi funzionali e ricostruire la polarizzabilità di altre molecole basate sugli stessi “building block”.In particolare il progetto si concentra su materiali organici con elevato indici di rifrazione, molto ricercati dalla moderna industria elettronica soprattutto per le applicazioni necessarie in particolari guide ottiche.I risultati attesi in questo progetto sono: 1) nuove conoscenze sulla polarizzazione e la polarizzabilità di materiali molecolari; 2) informazioni utili per progettare nuovi materiali ottici e opto-elettronici.
Lay summary

Le proprietà dei materiali dipendono dalla loro struttura elettronica, perciò stabilire la relazione che intercorre tra la distribuzione di elettroni e le funzionalità in un solido è un obiettivo molto importante e affascinante, che verrà perseguito durante questo progetto di ricerca

L’attenzione sarà principalmente posta sulle proprietà ottiche e in particolare sulla rifrazione di materiali organici. La rifrazione dipende dalla funzione dielettrica del solido, che a sua volta dipende dalla polarizzabilità degli atomi e delle molecole che lo costituiscono. Nel nostro gruppo è stata sviluppata una procedura che consente di partizionare la polarizzabilità di una molecola in termini atomici, basandosi su un’analoga partizione della densità elettronica (come ad esempio quella proposta dalla teoria degli atomi nelle molecole). Come abbiamo già dimostrato le polarizzabilità atomiche ottenute sono trasferibili, cioè sono simili a quelle degli stessi atomi in analoghi gruppi funzionali di altre molecole. Pertanto un database di queste quantità consente abbastanza facilmente di prevedere la polarizzabilità delle molecole. Questo metodo verrà impiegato in particolare per trovare materiali organici con elevato indice di rifrazione, una classe di composti che suscita interesse nella moderna industria opto-elettronica.

Le indagini si basano principalmente su: a) misure sperimentale di indici di rifrazione in soluzione e in stato solido, inclusa la determinazione della dispersione di lunghezza d’onda e i coefficienti termo-ottici; b) la determinazione sperimentale della densità elettronica in solidi attraverso la diffrazione di raggi X; c) il calcolo della densità elettronica e delle polarizzabilità in molecole isolate e in solidi attraverso calcoli quanto-meccanici.

I risultati attesi in questo progetto sono: 1) nuove conoscenze sulla polarizzazione e la polarizzabilità di materiali molecolari; 2) informazioni utili per progettare nuovi materiali ottici e opto-elettronici.

Direct link to Lay Summary Last update: 30.03.2015

Responsible applicant and co-applicants

Employees

Publications

Publication
Electron Density and Dielectric Properties of Highly Porous MOFs: Binding and Mobility of Guest Molecules in Cu 3 (BTC) 2 and Zn 3 (BTC) 2
Scatena Rebecca, Guntern Yannick T., Macchi Piero (2019), Electron Density and Dielectric Properties of Highly Porous MOFs: Binding and Mobility of Guest Molecules in Cu 3 (BTC) 2 and Zn 3 (BTC) 2, in Journal of the American Chemical Society, 141(23), 9382-9390.
Electron Density Analysis of Metal Clusters with Semi-Interstitial Main Group Atoms. Chemical Bonding in [Co6X(CO)16]- Species
Racioppi Stefano, Della Pergola Roberto, Colombo Valentina, Sironi Angelo, Macchi Piero (2018), Electron Density Analysis of Metal Clusters with Semi-Interstitial Main Group Atoms. Chemical Bonding in [Co6X(CO)16]- Species, in Journal of Physical Chemistry A, 122, 5004-5015.
Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2
Fugel Malte, Jayatilaka Dylan, Hupf Emanuel, Overgaard Jacob, Hathwar Venkatesha R., Macchi Piero, Turner Michael J., Howard Judith A. K., Dolomanov Oleg V., Puschmann Horst, Iversen Bo B., Bürgi Hans-Beat, Grabowsky Simon (2018), Probing the accuracy and precision of Hirshfeld atom refinement with HARt interfaced with Olex2, in IUCrJ, 5(1).
Quasi-2D Heisenberg antiferromagnets [CuX(pyz)2](BF4) with X = Cl and Br
Kubus Marius, Lanza Arianna, Scatena Rebecca, Dos Santos Leonardo, Wehinger Björn, Casati Nicola, Fiolka Christoph, Keller Lukas, Macchi PIero, Ruegg Christian, Krämer Karl (2018), Quasi-2D Heisenberg antiferromagnets [CuX(pyz)2](BF4) with X = Cl and Br, in Inorganic Chemistry, 57, 4934-4943.
Reaction of arylhydroxylamines with [Pd(Neoc)(NO3)2] (Neoc = neocuproine). Non-innocent behavior of the nitrate anion
Ferretti Francesco, Rimoldi Martino, Ragaini Fabio, Macchi Piero (2018), Reaction of arylhydroxylamines with [Pd(Neoc)(NO3)2] (Neoc = neocuproine). Non-innocent behavior of the nitrate anion, in Inorganica Chimica Acta, 470, 284-289.
Periodical trends in [Co 6 E(CO) 16 ]- clusters: Structural, synthetic and energy changes produced by substitution of P with As
Della Pergola Roberto, Sironi Annalisa, Colombo Valentina, Garlaschelli Luigi, Racioppi Stefano, Sironi Angelo, Macchi Piero (2017), Periodical trends in [Co 6 E(CO) 16 ]- clusters: Structural, synthetic and energy changes produced by substitution of P with As, in Journal of Organometallic Chemistry, 849-850, 130-136.
Can X-ray constrained Hartree–Fock wavefunctions retrieve electron correlation?
Genoni Alessandro, Dos Santos Leonardo, Meyer Benjamin, Macchi Piero (2017), Can X-ray constrained Hartree–Fock wavefunctions retrieve electron correlation?, in IUCrJ, 4, 136.
Combining microscopic and macroscopic probes to untangle the single-ion anisotropy and exchange energies in an S = 1 quantum antiferromagnet
Brambleby Jamie, Manson Jamie L., Goddard Paul A., Stone Matthew B., Johnson Roger D., Manuel Pascal, Villa Jacqueline A., Brown Craig M., Lu Helen, Chikara Shalinee, Zapf Vivien, Lapidus Saul H., Scatena Rebecca, Macchi Piero, Chen Yu-sheng, Wu Lai-Chin, Singleton John (2017), Combining microscopic and macroscopic probes to untangle the single-ion anisotropy and exchange energies in an S = 1 quantum antiferromagnet, in Physical Review B,, 95, 134435.
Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling
Casati Nicola, Genoni Alessandro, Meyer Benjamin, Krawczuk Anna, Macchi Piero (2017), Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced modelling, in Acta Crystallographica Sect. B, 73, 584-597.
The future of topological analysis in experimental charge-density research
Macchi Piero (2017), The future of topological analysis in experimental charge-density research, in Acta Crystallographica Sect. B, 73, 330-336.
Experimental and Theoretical Electron Density Analysis of Copper Pyrazine Nitrate Quasi-Low-Dimensional Quantum Magnets
Dos Santos Leonardo, Lanza Arianna, Barton A. M., Brambleby J., Blackmore W. J. A., Goddard P. A., Xiao F., Williams R. C., Lancaster T., Pratt F. L., Blundell S. J., Singleton J., Manson J. L., Macchi P. (2016), Experimental and Theoretical Electron Density Analysis of Copper Pyrazine Nitrate Quasi-Low-Dimensional Quantum Magnets, in Journal of The American Chemical Society, 138, 2280.
Optical properties of metal organic networks from distributed atomic polarizabilities
Ernst Michelle, Dos Santos Leonardo, Macchi Piero (2016), Optical properties of metal organic networks from distributed atomic polarizabilities, in CrysEngComm, 18, 7339.
The Role of Hydrogen Bond in Designing Molecular Optical Materials
Rezende Dos Santos Leonardo Humberto, Macchi Piero (2016), The Role of Hydrogen Bond in Designing Molecular Optical Materials, in Crystals, 6, 43.
Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges
Macchi Piero, Gillet Jean-Michel, Taulelle Francis, Campo Javier, Claiser Nicolas, Lecomte Claude (2015), Modelling the experimental electron density: only the synergy of various approaches can tackle the new challenges, in IUCrJ, 2(4), 441-451.
Quantum Crystallography: Current Developments and Future Perspectives
Genoni Alessandro, Bucinsky Lukas, Claiser Nicolas, Contreras-Garcia Julia, Dittrich Birger, Dominiak Paulina, Espinosa Enrique, Gatti Carlo, Giannozzi Paolo, Gillet Jean-Michel, Jayatilaka Dylan, Macchi Piero, Massa Lou, Matta Cherif, Merz Kenneth, Nakashima Philip, Ott Holger, Ryde Ulf, Schwarz Karl-Heinz, Sierka Marek, Grabowsky Simon, Quantum Crystallography: Current Developments and Future Perspectives, in Chemistry, European Journal.
Towards a generalized database of atomic polarizabilities
Ernst Michelle, Dos Santos Leonardo Humberto, Krawczuk Anna, Macchi Piero, Towards a generalized database of atomic polarizabilities, in Chopra Deepak (ed.), Royal Society of Chemistry, London.

Collaboration

Group / person Country
Types of collaboration
Department of Chemistry, University of Glasgow Great Britain and Northern Ireland (Europe)
- in-depth/constructive exchanges on approaches, methods or results
- Publication
Jagiellonian University (krakow) Poland (Europe)
- in-depth/constructive exchanges on approaches, methods or results
- Publication
- Exchange of personnel
Paul Scherrer Institute, Swiss Light Source Switzerland (Europe)
- Research Infrastructure
Department of Chemistry, University of Geneva Switzerland (Europe)
- in-depth/constructive exchanges on approaches, methods or results
- Publication
Department of Chemistry,University of Milano Italy (Europe)
- in-depth/constructive exchanges on approaches, methods or results
- Publication
- Research Infrastructure
- Exchange of personnel
Department of Chemistry, Eastern Waschinghton University United States of America (North America)
- in-depth/constructive exchanges on approaches, methods or results
- Publication

Scientific events

Active participation

Title Type of contribution Title of article or contribution Date Place Persons involved
Meeting of the Serbian Crystallographic Association Talk given at a conference Charge and spin density in position and momentum space, density matrices, wave functions and energies of periodic systems, from theory or experiments. In one word: Quantum Crystallography 21.06.2018 Bajina Basta, Serbien Macchi Piero;
Meeting of the German Socity of Crystallography Talk given at a conference Charge and spin density in position and momentum space, density matrices, wave functions and energies of periodic systems, from theory or experiments. In one word: Quantum Crystallography 06.03.2018 essen, Germany Macchi Piero;
46th Congress of the Italian Crystallographic Association Talk given at a conference Chemical Bonding and reactions in molecular crystals at high pressure 26.09.2017 Perugia, Italy Macchi Piero;
General Assembly and meeting of the International Union of Crystallography Talk given at a conference Cluster analysis of functional group polarizabilities 21.08.2017 Hyderabad, India Macchi Piero;
General Assembly and meeting of the International Union of Crystallography Poster Electron Density and Dielectric Properties of highly porous MOFs 21.08.2017 Hyderabad, India Macchi Piero; Scatena Rebecca;
Quantum Crystallography: Current Developments and Future Perspectives Talk given at a conference Why Refining Wave Functions from Experiments ? 21.06.2017 Nancy, France Macchi Piero;
Hot Topics in Contemporary Crystallography Talk given at a conference Materials properties from electron density 22.04.2017 Porec, Croatia Macchi Piero;
Hot Topics in Contemporary Crystallography Talk given at a conference Charge density studies of compounds at high pressure 22.04.2017 Porec, Croatia Macchi Piero;
7th European Charge Density Meeting Talk given at a conference Polarizabilities of atoms in molecules: the choice of partitioning schemes 26.06.2016 Warsaw, Poland Rezende dos Santos Leonardo Humberto; Macchi Piero;
7th European charge density meeting Talk given at a conference Experimental and theoretical electron density analysis of copper pyrazine nitrate quasi-low-dimensional quantum magnets 26.06.2016 Warsaw, Poland Rezende dos Santos Leonardo Humberto; Macchi Piero;
7th European Charge Densiyt Meeting Poster Correlation between electron density and magnetic properties in Cu-pyrazine quantum magnets 26.06.2016 Warsaw, Poland Rezende dos Santos Leonardo Humberto; Scatena Rebecca; Macchi Piero;
7th European Charge Density Meeting Poster PolaBer - distributed atomic polarizabilities approach 26.06.2016 Warsaw, Poland Macchi Piero;
7th European Charge Density Meeting Poster Can the X-ray constrained wave function methods extract electron correlation effects on the electron density? 26.06.2016 Warsaw, Poland Macchi Piero; Rezende dos Santos Leonardo Humberto;
Congress of the Swiss Crystallographic Association Poster Correlation between electron density and linear optical propert ies in metal - organic frameworks 14.09.2015 Neuchatel, Switzerland Macchi Piero; Rezende dos Santos Leonardo Humberto;
Congress of the Swiss Crystallographic Association Poster Correlation between electron density and magnetic properties in metal - organic frameworks . 14.09.2015 Neuchatel, Switzerland Macchi Piero; Rezende dos Santos Leonardo Humberto;
Charge Density Workshop Individual talk Charge Density Analysis. Historical background and the new frontier 31.08.2015 Belo Horizonte, Brazil Macchi Piero; Rezende dos Santos Leonardo Humberto;
Sagamore XVIII Conference on charge spin and momentum density Talk given at a conference Charge- and spin-density studies of low-dimensional quantum magnets* 07.06.2015 Santa Margherita di Pula, Italy Macchi Piero; Rezende dos Santos Leonardo Humberto;
Sagamore XVIII Conference on Charge Spin and momentum density Talk given at a conference Correlation between Materials Properties and Accurate Electron Densities: Distributed Polarizabilities of Amino Acids and their Ag- gregates 07.06.2015 Santa Margherita di Pula, Italy Rezende dos Santos Leonardo Humberto; Macchi Piero;
Sagamore XVIII Conference on charge spin and momentum density Poster Using X-ray Constrained Extremely Localized Molecular Orbitals in the Theoretical Study of the Biscarbonyl[14]annulene Charge Density 07.06.2015 Santa Margherita di Pula, Italy Macchi Piero;


Self-organised

Title Date Place
Erice school on Quantum crystallography 01.06.2018 Erice, Italy
General Assembly and meeting of the International Union of Crystallography 21.08.2017 Hyderabad, India
First Robert F Stewart School on Charge Density 22.06.2016 Nancy, France
Charge Density Workshop 31.08.2015 Belo Horizonte, Brazil

Awards

Title Year
poster Prize at the 53rd Eirce School of Crystallography 2019
Faculty Prize for best PhD thesis 2016 (Leonardo Dos Santos) 2017
The Rigaku Oxford Diffraction Prize 2016
Best poster prize at the Swiss Crystallographic Association in Neuchatel (Leonardo Dos Santos) 2015

Associated projects

Number Title Start Funding scheme
141271 Properties of metal-organic materials from accurate electron density determination 01.04.2012 Project funding (Div. I-III)
128724 Purchase of a single crystal X-ray diffractometer for high resolution and accurate studies on molecular crystals 01.12.2009 R'EQUIP
177033 A dual wavelength X-ray single crystal diffractometer for accurate investigations at extreme conditions 01.08.2018 R'EQUIP

Abstract

This project focuses on the application of charge density analysis to materials properties, especially those based on polarization and polarizability of molecules in the condensed phase. The aim is correlating physical and chemical properties with electron density distribution, by means of theoretical and experimental investigations. Organic and metal-organic materials will be investigated. The method of the distributed atomic polarizabilities (DAP), proposed in previous research projects, will be adopted with the purpose of identifying more promising functional groups for the design of more efficient materials, like high refractive index (HRI) materials. The method will be extended to calculation of atomic second order polarizabilties that enable calculation of non-linear optical properties.The expected outcomes are: 1) new insight into electron polarization and polarizabilities of molecular materials; 2) enhanced information to design new and more efficient optical or opto-electronic materials
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