✦ LIBER ✦

Chemical interpretation of molecular electron density distributions

✍ Scribed by Julian Henn; Dirk Leusser; Dietmar Stalke

Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 256 KB
Volume: 28
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.20747

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

In this study, the two small molecules HS(CH)(CH~2~), 1, and F(CH)~4~F, 2, are presented, which yield different chemical interpretations when one and the same density is interpreted either by means of Natural Bond Orbital and subsequent Natural Resonance Theory application or by the Quantum Theory of Atoms In Molecules. The first exhibits a SC bond in the orbital based approach, whereas the density based Quantum Theory of Atoms In Molecules detects no corresponding bond. In F(CH)~4~F a F···F bond is detected in the density based approach, whereas in the orbital based approach no corresponding bond is found. Geometrical reasons for the presence of unexpected and the absence of expected bond critical points are discussed. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

📜 SIMILAR VOLUMES

ChemInform Abstract: Nuclear Quadrupole

ChemInform Abstract: Nuclear Quadrupole Resonance Studies of Electron Density Distribution and Molecular Dynamics

✍ M. Mackowiak 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 23 KB 👁 2 views

Electron-Density Studies of Molecular Ma

Electron-Density Studies of Molecular Magnetic Materials

✍ Sebastien Pillet; Mohamed Souhassou; Claude Lecomte 📂 Article 📅 2005 🏛 John Wiley and Sons ⚖ 8 KB 👁 1 views

Comparison of electron density propertie

Comparison of electron density properties in frozen and relaxed electronic distributions

✍ Ibon Alkorta; Jose Elguero; Enrique Espinosa; Ignasi Mata; Elies Molins 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 92 KB 👁 1 views

Two kinds of electron densities for several small molecules (H(2), FH, CH(3)CH(3), CH(3)NH(2), CH(3)OH, and CH(3)F) have been generated for a wide range of bond distances. The first one, as the sum of the electron density of the isolated fragments, and the second one by optimizing the electron densi

Structure and Density Distribution of Bo

Structure and Density Distribution of Bonding Electrons of Cumulenes

✍ Priv.-Doz. Dr. Hermann Irngartinger; Hans-Ulrich Jäger 📂 Article 📅 1976 🏛 John Wiley and Sons 🌐 English ⚖ 220 KB 👁 2 views

Chemical Bonds without Bonding Electron

Chemical Bonds without Bonding Electron Density — Does the Difference Electron-Density Analysis Suffice for a Description of the Chemical Bond?

✍ Priv.-Doz. Dr. Dieter Cremer; Dr. Elfi Kraka 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 287 KB 👁 2 views

Chemical bonding in view of electron cha

Chemical bonding in view of electron charge density and kinetic energy density descriptors

✍ Heiko Jacobsen 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 238 KB

## 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