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Aromaticity [[electronic resource] ] : exploring basic chemical concepts with the quantum theory of atoms in molecules / / Marcos Mandado, Maria J. Gonzalez Moa and Ricardo A. Mosquera
| Aromaticity [[electronic resource] ] : exploring basic chemical concepts with the quantum theory of atoms in molecules / / Marcos Mandado, Maria J. Gonzalez Moa and Ricardo A. Mosquera |
| Autore | Mandado Marcos |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2008 |
| Descrizione fisica | 1 online resource (88 p.) |
| Disciplina | 547/.6 |
| Altri autori (Persone) |
Gonzalez MoaMaria J
MosqueraRicardo A |
| Soggetto topico |
Aromaticity (Chemistry)
Molecular structure Quantum chemistry |
| Soggetto genere / forma | Electronic books. |
| ISBN | 1-61122-879-4 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910452451503321 |
Mandado Marcos
|
||
| New York, : Nova Science Publishers, c2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Aromaticity [[electronic resource] ] : exploring basic chemical concepts with the quantum theory of atoms in molecules / / Marcos Mandado, Maria J. Gonzalez Moa and Ricardo A. Mosquera
| Aromaticity [[electronic resource] ] : exploring basic chemical concepts with the quantum theory of atoms in molecules / / Marcos Mandado, Maria J. Gonzalez Moa and Ricardo A. Mosquera |
| Autore | Mandado Marcos |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2008 |
| Descrizione fisica | 1 online resource (88 p.) |
| Disciplina | 547/.6 |
| Altri autori (Persone) |
Gonzalez MoaMaria J
MosqueraRicardo A |
| Soggetto topico |
Aromaticity (Chemistry)
Molecular structure Quantum chemistry |
| ISBN | 1-61122-879-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910779635303321 |
|
Mandado Marcos
|
||
| New York, : Nova Science Publishers, c2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Aromaticity : exploring basic chemical concepts with the quantum theory of atoms in molecules / / Marcos Mandado, Maria J. Gonzalez Moa and Ricardo A. Mosquera
| Aromaticity : exploring basic chemical concepts with the quantum theory of atoms in molecules / / Marcos Mandado, Maria J. Gonzalez Moa and Ricardo A. Mosquera |
| Autore | Mandado Marcos |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, : Nova Science Publishers, c2008 |
| Descrizione fisica | 1 online resource (88 p.) |
| Disciplina | 547/.6 |
| Altri autori (Persone) |
Gonzalez MoaMaria J
MosqueraRicardo A |
| Soggetto topico |
Aromaticity (Chemistry)
Molecular structure Quantum chemistry |
| ISBN | 1-61122-879-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| 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 |
| Record Nr. | UNINA-9910816615603321 |
|
Mandado Marcos
|
||
| New York, : Nova Science Publishers, c2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||