Concept

Homo habilis

Publications associées (11)

Electrochemical potential window of battery electrolytes: the HOMO-LUMO misconception

A widespread misconception in the lithium ion battery literature is the equality of the energy difference of HOMO and LUMO of the solvent with the electrochemical stability window. HOMO and LUMO are concepts derived from approximated electronic structure t ...

2018

2-homopiperazine-1-yl-4h-1,3-benzothiazine-4-one derivatives and process for the preparation of 2- (homo)piperazine 1,3-benzothiazine-4-one hydrochlorides

2-homopiperazine-1-yl-4H-l, 3 -bensothiazine-4-one derivatives of formula (I) are provided. They are useful in the treatment of bacterial infections, in particular tuberculosis, buruli ulcer and leprosy. A process for the preparation of 2- (homo)piperazine ...

2016

Molecular Engineering of Iridium Blue Emitters Using Aryl N-Heterocyclic Carbene Ligands

Mohammad Khaja Nazeeruddin, Iwan Zimmermann, Giulia Grancini, Aron Joel Huckaba, Sadig Aghazada

The synthesis of a new series of neutral bis[2-(2,4-difluorophen-2-yl)pyridine][1-(2-aryl)-3-methylimidazol-2-ylidene]iridium(III) complexes is reported. Each complex has been characterized by NMR spectroscopy, UV/Vis spectrophotometry, and cyclic voltamme ...

Wiley-Blackwell2016

New pyrido[3,4-b]pyrazine-based sensitizers for efficient and stable dye-sensitized solar cells

Shaik Mohammed Zakeeruddin, Jacques-Edouard Moser, Pascal Comte, Thomas Moehl, Mateusz Barnaba Wielopolski, Jiabao Yang

A series of new pyrido[3,4-b]pyrazine-based organic sensitizers (PP-I and APP-I–IV) containing different donors and p-spacers have been synthesized and employed in dye-sensitized solar cells (DSSCs). The absorption spectra properties of dyes are analysed b ...

Royal Soc Chemistry2014

Effect of bulky groups in ruthenium heteroleptic sensitizers on dye sensitized solar cell performance

Michael Graetzel, Mohammad Khaja Nazeeruddin, Jun Ho Yum

Two novel heteroleptic ruthenium sensitizers, TT204 and TT205, containing bulky substituents at the 4,4-positions of the ancillary 2,2-bipyridine ligand, were synthesized and characterized. They exhibit absorption maxima in the visible region at 520-530 nm ...

2012

Insight from First-Principles Calculations into the Interactions between Hydroxybenzoic Acids and Alkali Chloride Surfaces

Wei Chen

Tuning of effective band gaps at insulator surfaces by adsorbed molecules is of fundamental interest but also technologically relevant for contact charging induced by adsorbed molecules like hydroxybenzoic acids. Our studies by density functional theory of ...

American Chemical Society2010

Physico-chemical properties and photo-reactivity relationship for para-substituted phenols in photo-assisted Fenton system

César Pulgarin, Félicien Mazille

The reactivity of phenolic compounds can be drastically affected by the electronic nature of the substituting groups. In this work, the effect of physico-chemical properties on the reactivity via photo-assisted Fenton catalysis is reported for several para ...

2010

Cationic P-S-X cages (X=Br, I)

The first condensed-phase preparation of ternary P-Ch-X cations (Ch=O-Te, X=F-I) is reported: [P5S3X2]+, [P5S2X2]+, and [P4S4X]+ (X=Br, I). [P5S3X2]+ is formed from the reaction of the Ag+/PX3 reagent with P4S3. The [P5S3X2]+ ions have a structure that is ...

2006

Implications of Symmetry Rules for the Aromaticity of Inorganic Clusters

Isoelectronic clusters with the same basic cage structures may exhibit surprisingly different magnetic properties. For instance, nucleus-independent chem. shift (NICS) values, computed at cluster centers, may range considerably in magnitude and even change ...

2005

Relative stabilities of weakly coordinating anions: A computational study

Ines Raabe

This article describes BP86/SV(P) (DFT) calcns. on a representative set of weakly coordinating anions (WCAs) of type [M(L)n]-, their parent neutral Lewis acids M(L)n-1 and their ate complexes with fluoride, i.e., [FM(L)n]n-1 (M = B, L = F, OTeF5, C6H5, C6F ...

2004

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