Concept

Valence bond theory

Related publications (113)

Aromaticity of tri- and tetranuclear metal-carbonyl clusters based on magnetic criteria

Recently, the sigma-aromaticity model proposed for cyclopropane by Dewar was employed to account for the stability of Group 8 trinuclear metal-carbonyl compds. [M3(CO)12] (M = Fe, Ru, Os). This paper further examines this hypothesis and provides the first ...

2007

Liquid dynamics in ZrO2 nanoporous films

Majed Chergui, Frank van Mourik, Erwin Portuondo Campa

Time-resolved Optical Kerr Effect (OKE) measurements were used to det. the orientational dynamics of water and acetonitrile in the bulk and in pores of ZrO2 nanostructured films. The expts. were performed with a home-built OKE microscope, capable of provid ...

2007

Synthesis of 3-(Diarylmethylenyl)oxindole by a Palladium-Catalyzed Domino Carbopalladation/C-H Activation/C-C Bond-Forming Process

Jieping Zhu

A highly efficient palladium-catalyzed synthesis of unsym. substituted 3-(diarylmethylenyl)indolinones from readily accessible starting materials is developed. The domino reaction involves a sequence of intermol. carbopalladation, C-H activation, and C-C b ...

2006

Determination of the bulk cobalt valence state of co-perovskites containing surface-adsorbed impurities

Christian Ludwig

We used thermogravimetric hydrogen reduction and iodometric titration to determine the bulk valence state of cobalt in Co-perovskites containing surface carbonate hydroxide or hydroxyl groups. It could be shown that thermogravimetric hydrogen reduction exp ...

2006

Total synthesis and NMR investigations of cylindramide

Nicolai Cramer

Cylindramide (I) was built up from three components: a hydroxyornithine deriv. II, a tetrazolylsulfone III, and a substituted pentalene subunit IV. Deriv. II was prepd. in a six-step reaction sequence involving the Wittig reaction and a Sharpless asym. dih ...

Wiley-VCH Verlag GmbH & Co. KGaA2006

Theory of trapped polaritons in patterned microcavities

Vincenzo Savona, Davide Sarchi, Pierre Lugan

We consider the system of a quantum well embedded in a planar semiconductor microcavity with a shallow circular mesa patterned on top of the cavity spacer. For this system we develop the linear coupling theory of polaritons. We then compute polariton eigen ...

V C H PUBLISHERS, SUITE 909, 220 E 23RD ST, NEW YORK, NY 10010 USA2006

Variational optimization of effective atom centered potentials for molecular properties

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld

In plane wave based electronic structure calcns. the interaction of core and valence electrons is usually represented by at. effective core potentials. They are constructed in such a way that the shape of the at. valence orbitals outside a certain core rad ...

2005

Revisiting the electronic structure of phosphazenes

Paul Joseph Dyson

Natural bond orbital (NBO) and topological electron density analyses have been used to investigate the electronic structure of phosphazenes [N3P3R6] (R = H, F, Cl, Br, CH3, CF3, N(C2H4< ...

2005

Intermediate valence behaviour under pressure: how precisely can we probe it by means of resonant inelastic x-ray emission?

Marco Grioni

Rare earths and their compounds show many interesting physical phenomena caused by the complex electronic structure related to f electrons. External pressure can affect the hybridization between 5d band electrons and the more atomic-like 4f ones, giving ri ...

Institute of Physics2005

Proton to carbon-13 INEPT in solid-state NMR spectroscopy

David Lyndon Emsley

A refocused INEPT through-bond coherence transfer technique is demonstrated for NMR of rigid organic solids and is shown to provide a valuable building block for the development of NMR correlation experiments in biological solids. The use of efficient prot ...

AMER CHEMICAL SOC2005

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