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作者 Mandado, Marcos
書名 Aromaticity : Exploring Basic Chemical Concepts with the Quantum Theory of Atoms in Molecules
出版項 New York : Nova Science Publishers, Incorporated, 2008
©2008
國際標準書號 9781611228793 (electronic bk.)
9781604564082
book jacket
說明 1 online resource (88 pages)
text txt rdacontent
computer c rdamedia
online resource cr rdacarrier
附註 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
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Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2020. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries
鏈接 Print version: Mandado, Marcos Aromaticity : Exploring Basic Chemical Concepts with the Quantum Theory of Atoms in Molecules New York : Nova Science Publishers, Incorporated,c2008 9781604564082
主題 Aromaticity (Chemistry);Molecular structure.;Quantum chemistry
Electronic books
Alt Author González Moa, María J
Mosquera, Ricardo A
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