ORGANOMETALLIC CHEMISTRY FROM THE INTERACTING QUANTUM ATOM APPROACH
type: CreativeWork
description: 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.
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.
author: TIANA, DAVIDE
language: eng
keywords: 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, Settore CHIM/03 - Chimica Generale e Inorganica
date published: 2010-12-10
date modified: 2026-07-27T20:19:15Z
provider: Università degli Studi di Milano
publisher: Networked Digital Library of Theses and Dissertations
type: WebPage
source organization: Università degli Studi di Milano

PropertyValue
property ID: Handle
value: http://hdl.handle.net/2434/150071

PropertyValue
property ID: DOI
value: 10.13130/tiana-davide_phd2010-12-10