The Interacting Quantum Atoms approach(IQA) is a recent development of Bader’s QTAM(Quantum Theory of Atoms in Molecules). During the PhD studies the use of pseudopotential inside IQA was implemented allowing the study of transition metal compounds with this techniques. Furthermore IQA concepts were joined with Ponèc’s DAFH (Domain Avaraged Fermi Hole) giving the so-called IQA-EDF-DAFH analysis (EDF= electron-number distribution function) which provide a complete description of the chemical bond in terms of electron density. In order to make benchmark of this new technique classic metal-organic molecules like metal carbonyls, metal hydrides and simple metal dimeric compounds were studied.

ORGANOMETALLIC CHEMISTRY FROM THE INTERACTING QUANTUM ATOM APPROACH / D. Tiana ; tutor: Angelo Sironi ; coordinatore: Silvia Ardizzone. Università degli Studi di Milano, 2010 Dec 10. 23. ciclo, Anno Accademico 2010. [10.13130/tiana-davide_phd2010-12-10].

ORGANOMETALLIC CHEMISTRY FROM THE INTERACTING QUANTUM ATOM APPROACH

D. Tiana
2010

Abstract

The Interacting Quantum Atoms approach(IQA) is a recent development of Bader’s QTAM(Quantum Theory of Atoms in Molecules). During the PhD studies the use of pseudopotential inside IQA was implemented allowing the study of transition metal compounds with this techniques. Furthermore IQA concepts were joined with Ponèc’s DAFH (Domain Avaraged Fermi Hole) giving the so-called IQA-EDF-DAFH analysis (EDF= electron-number distribution function) which provide a complete description of the chemical bond in terms of electron density. In order to make benchmark of this new technique classic metal-organic molecules like metal carbonyls, metal hydrides and simple metal dimeric compounds were studied.
10-dic-2010
Settore CHIM/03 - Chimica Generale e Inorganica
QTAM ; IQA ; DAFH ; metalorganic ; organometallic ; metal metal multiple bond ; backdonation ; metal carbonyl bond ; metal hydride bond ; non classic carbonyl ; non classic hydrdide ; hydrogen activation ; hydrogen cleavage
SIRONI, ANGELO AGOSTINO DANIELE
ARDIZZONE, SILVIA
Doctoral Thesis
ORGANOMETALLIC CHEMISTRY FROM THE INTERACTING QUANTUM ATOM APPROACH / D. Tiana ; tutor: Angelo Sironi ; coordinatore: Silvia Ardizzone. Università degli Studi di Milano, 2010 Dec 10. 23. ciclo, Anno Accademico 2010. [10.13130/tiana-davide_phd2010-12-10].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/150071
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