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Experimental Electron Densities and Chemical Bonding

✍ Scribed by Prof. Dr. Philip Coppens


Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
1019 KB
Volume
16
Category
Article
ISSN
0044-8249

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## Abstract Stalke's dilemma, stating that different chemical interpretations are obtained when one and the same density is interpreted either by means of natural bond orbital (NBO) and subsequent natural resonance theory (NRT) application or by the quantum theory of atoms in molecules (QTAIM), is

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Except for the case of van der Waals interactions, homopolar bonds are covalent and therefore a concentration of the electron density is expected at the bond midpoint. Many experimental and theoretical studies have reported standard deformation density maps and molecular density minus spherical atom

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at equilibrium; cf. Fig. I), according to the Hammond postulate the transition state in our case is more similar to the covalent compound than on collapse of the high-energy system of dissociated ions in dichloroethandB1. Dynamic NMR measurements therefore permit the study of barriers of ionization