Aromaticity : exploring basic chemical concepts with the quantum theory of atoms in molecules / Marcos Mandado, Maria J. Gonzalez Moa and Ricardo A. Mosquera.

Format:

Book

Author/Creator:

Mandado, Marcos.

Contributor:

González Moa, María J.

Mosquera, Ricardo A.

Language:

English

Subjects (All):

Aromaticity (Chemistry).

Molecular structure.

Quantum chemistry.

Physical Description:

1 online resource (88 p.)

Edition:

1st ed.

Other Title:

Exploring basic chemical concepts with the quantum theory of atoms in molecules

Place of Publication:

New York : Nova Science Publishers, c2008.

Language Note:

English

Summary:

Aromaticity is among the most frequently used concepts in the chemical literature. Nevertheless, it has to be stressed that aromaticity is not an observable that could be directly obtained from molecular wave function. So, it remains as a controversial concept and its physical origin is still being debated.

Contents:

Intro

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.

Notes:

Description based upon print version of record.

Includes bibliographical references.

ISBN:

1-61122-879-4

OCLC:

847659369