Aromaticity : exploring basic chemical concepts with the quantum theory of atoms in molecules / / Marcos Mandado, Maria J. Gonzalez Moa and Ricardo A. Mosquera
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| Autore: |
Mandado Marcos
|
| Titolo: |
Aromaticity : exploring basic chemical concepts with the quantum theory of atoms in molecules / / Marcos Mandado, Maria J. Gonzalez Moa and Ricardo A. Mosquera
|
| Pubblicazione: | New York, : Nova Science Publishers, c2008 |
| Edizione: | 1st ed. |
| Descrizione fisica: | 1 online resource (88 p.) |
| Disciplina: | 547/.6 |
| Soggetto topico: | Aromaticity (Chemistry) |
| Molecular structure | |
| Quantum chemistry | |
| Altri autori: |
Gonzalez MoaMaria J
MosqueraRicardo A
|
| Note generali: | Description based upon print version of record. |
| Nota di bibliografia: | Includes bibliographical references. |
| Nota di contenuto: | Intro -- AROMATICITY: EXPLORING BASIC CHEMICAL CONCEPTS WITH THE QUANTUM THEORY OF ATOMS IN MOLECULES -- AROMATICITY: EXPLORING BASIC CHEMICAL CONCEPTS WITH THE QUANTUM THEORY OF ATOMS IN MOLECULES -- CONTENTS -- PREFACE -- 1. INTRODUCTION -- 1.1. AN OVERVIEW OF AROMATICITY AND AROMATICITY INDICES -- 1.2 ELECTRON DELOCALIZATION AND THE FERMI HOLE -- 1.3 GENERALIZATION OF THE ELECTRON DELOCALIZATION TO THE CASE OF n-CENTERS USING QTAIM FORMULATION -- 2. TRACKING AROMATICITY AND ANTIAROMATICITY BASED ON n-DIS. THE n-DEPENDENCE OF THE INDEX -- 3. APPLICATIONS OF THE n-DIS: THE STUDY OF AROMATICITY -- 3.1 TOTAL AND LOCAL AROMATICITY IN SMALL AROMATIC COMPOUNDS. COMPARISON WITH OTHER AROMATICITY INDICES -- 3.2 TOTAL AND LOCAL AROMATICITY IN LARGE PAHS COMPARISON WITH THE CGT -- 3.2.1 Total Aromaticity in Large PAHs -- 3.2.2 Local Aromaticity in Large PAHs -- 3.2.2.1 First Criterion of Local Aromaticity -- 3.2.2.2 Second Criterion of Local Aromaticity -- 3.3 THE ROLE OF THE ELECTRON DELOCALIZATION ON THE STABILITY OF AROMATIC POSITION ISOMERS -- 3.3.1 Monoheterocycles -- 3.3.2 Polyheterocycles -- 3.4 APPLICATIONS OF THE n-DIS TO THE STUDY OF PERICYCLIC REACTIONS -- 3.4.1 Characterization of Aromatic TS -- 3.4.2 Tracking the Multicenter Electron Delocalization along the Reaction Path -- 4. MULTICENTER ELECTRON DELOCALIZATION IN ALL- METAL COMPOUNDS -- 4.1 ELECTRON DELOCALIZATION AND BINDING ENERGY IN BIMETALLIC CLUSTERS MAl4- (M=Li,Na,Cu) AND MAl4 (M=Mg,Zn) -- 4.2 ELECTRON DELOCALIZATION IN Li3Al4- AND Li4Al4 -- REFERENCES. |
| Altri titoli varianti: | Exploring basic chemical concepts with the quantum theory of atoms in molecules |
| Titolo autorizzato: | Aromaticity |
| ISBN: | 1-61122-879-4 |
| Formato: | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione: | Inglese |
| Record Nr.: | 9910816615603321 |
| Lo trovi qui: | Univ. Federico II |
| Opac: | Controlla la disponibilità qui |