Journal ArticleDOI
Crystallographic study and molecular orbital calculations of thiadiazole derivatives. 2. 3,4-diphenyl-1,2,5-thiadiazole 1-monoxide
Eduardo E. Castellano,Oscar E. Piro,José Alberto Caram,María Virginia Mirífico,S.L. Aimone,Enrique Julio Vasini,Alfredo Márquez-Lucero,Daniel Glossman-Mitnik +7 more
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In this paper, single-crystal X-ray diffraction studies for 3,4-diphenyl-1,2,5-thiadiazole 1-monoxide (I) were performed and a charge sensitivity analysis was performed on the results applying concepts derived from density functional theory.About:
This article is published in Journal of Molecular Structure.The article was published on 2002-02-06. It has received 10 citations till now. The article focuses on the topics: Ab initio & Density functional theory.read more
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CHIH-DFT Determination of the Molecular Structure and Infrared and Ultraviolet Spectra of Azathiophenes
TL;DR: In this article, a new model chemistry within Density functional theory, called CHIH-DFT (Chihuahua Heterocycles-Density Functional Theory), was used to calculate the molecular structure of the azathiophenes, as well as predict their infrared and ultraviolet spectra.
Journal ArticleDOI
Radical anions containing the dioxidated 1,2,5‐thiadiazole heterocycle
María Virginia Mirífico,José Alberto Caram,Ana Maria Gennaro,Carlos J. Cobos,Enrique Julio Vasini +4 more
TL;DR: In this paper, the most stable radical anion of the phenanthro[9,10-c]-1,2,5-thiadiazole 1,1-dioxide was found to be very stable in an aprotic solvent solution.
Journal ArticleDOI
Computational Study of 3,4-Diphenyl-1,2,5-Thiadiazole 1-Oxide for Organic Photovoltaics
TL;DR: In this paper, a model chemistry within Density Functional Theory (DFT) was used to calculate the molecular structure of 3,4-diphenyl-1,2,5-thiadiazole 1-oxide (TSO), as well as to predict its infrared (IR), ultraviolet (UV-Vis) and fluorescence (Fluo)spectra, the dipole moment and polarizability, the free energy of solvation in different solvents as an indication of solubility, and the chemical reactivity parameter.
Journal ArticleDOI
Group 4 Metallocene Mediated Homo- and Heterocoupling of Heteroaromatic Nitriles
TL;DR: In this paper, a trinuclear TiZr2 complex 2 was constructed by coupling 2,6-dicyanopyridine coupling at [Cp*2Ti] (1Ti) and 2,2-cyanofuran coupling at group 4 metallocenes, which further reacts with smaller heteroaromatic nitriles to form the homocoupling products 3Zr and 4Zr.
Book ChapterDOI
1,2,5-Thiadiazoles
TL;DR: In this paper, the advances in the chemistry of both monocyclic and benzo-fused 1,2,5-thiadiazoles over the period 1995-2005 are discussed.
References
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ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI)
TL;DR: L Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.
Book
International tables for X-ray crystallography
Norman Fordyce McKerron Henry,Lonsdale, Kathleen, Dame,John S. Kasper,Caroline H. MacGillavry,Gerard D. Rieck,James A. Ibers,Walter C. Hamilton +6 more
Book
Density-functional theory of atoms and molecules
TL;DR: In this paper, a review of current studies in density functional theory and density matrix functional theory is presented, with special attention to the possible applications within chemistry, including the concept of an atom in a molecule, calculation of electronegativities from the Xα method, pressure, Gibbs-Duhem equation, Maxwell relations and stability conditions.
Journal ArticleDOI
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
TL;DR: In this paper, an analysis in quantitative form is given in terms of breakdowns of the electronic population into partial and total ''gross atomic populations'' and ''overlap populations'' for molecules.
Journal ArticleDOI
Hard and soft acids and bases
TL;DR: In this paper, the rate data for the generalized nucleophilic displacement reaction were reviewed, and the authors presented a method to estimate the rate of the generalized displacement reaction in terms of the number of nucleophiles.