LEADER 03739nam 2200613Ia 450 001 9910973671803321 005 20251116181628.0 010 $a1-61122-879-4 035 $a(CKB)2550000001041822 035 $a(EBL)3019169 035 $a(SSID)ssj0000852574 035 $a(PQKBManifestationID)11464643 035 $a(PQKBTitleCode)TC0000852574 035 $a(PQKBWorkID)10853716 035 $a(PQKB)11415267 035 $a(MiAaPQ)EBC3019169 035 $a(Au-PeEL)EBL3019169 035 $a(CaPaEBR)ebr10662976 035 $a(OCoLC)847659369 035 $a(BIP)17723165 035 $a(EXLCZ)992550000001041822 100 $a20071226d2008 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aAromaticity $eexploring basic chemical concepts with the quantum theory of atoms in molecules /$fMarcos Mandado, Maria J. Gonzalez Moa and Ricardo A. Mosquera 205 $a1st ed. 210 $aNew York $cNova Science Publishers$dc2008 215 $a1 online resource (88 p.) 300 $aDescription based upon print version of record. 311 08$a1-60456-408-3 320 $aIncludes bibliographical references. 327 $aIntro -- 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. 330 $aAromaticity 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. 517 3 $aExploring basic chemical concepts with the quantum theory of atoms in molecules 606 $aAromaticity (Chemistry) 606 $aMolecular structure 606 $aQuantum chemistry 615 0$aAromaticity (Chemistry) 615 0$aMolecular structure. 615 0$aQuantum chemistry. 676 $a547/.6 700 $aMandado$b Marcos$01872075 701 $aGonzalez Moa$b Maria J$01872076 701 $aMosquera$b Ricardo A$01872077 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910973671803321 996 $aAromaticity$94481124 997 $aUNINA