Journal ArticleDOI
Coordination compounds of tetravalent silicon, germanium and tin: the structure, chemical bonding and intermolecular interactions in them†
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In this article, a review is devoted to analysis and generalization of the results of quantum chemical studies on the structure, chemical bonding and intermolecular interactions in coordination compounds of tetravalent silicon, germanium and tin in crystals, in solutions and in the gas phase.Abstract:
The review is devoted to analysis and generalization of the results of (i) quantum chemical studies on the structure, chemical bonding and intermolecular interactions in coordination compounds of tetravalent silicon, germanium and tin in crystals, in solutions and in the gas phase and (ii) experimental investigations of the electron density distribution in these systems. The bibliography includes 147 references.read more
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Journal ArticleDOI
Modern Trends of Organic Chemistry in Russian Universities
A. I. Konovalov,A. I. Konovalov,Igor S. Antipin,Igor S. Antipin,Vladimir Burilov,Timur I. Madzhidov,Almira Kurbangalieva,A. V. Nemtarev,A. V. Nemtarev,Svetlana E. Solovieva,Svetlana E. Solovieva,Ivan I. Stoikov,Vakhid A. Mamedov,L. Ya. Zakharova,Elena L. Gavrilova,Oleg G. Sinyashin,Irina A. Balova,Aleksander V. Vasilyev,Igor G. Zenkevich,M. Yu. Krasavin,Mikhail A. Kuznetsov,Alexander P. Molchanov,M. S. Novikov,Valerij A. Nikolaev,Ludmila L. Rodina,Alexander F. Khlebnikov,Irina P. Beletskaya,Sergey Z. Vatsadze,Sergey P. Gromov,Nikolai V. Zyk,Albert T. Lebedev,Dmitrii A. Lemenovskii,Valery S. Petrosyan,V. G. Nenaidenko,Vad. V. Negrebetskii,Yu. I. Baukov,T. A. Shmigol,Alexander A. Korlyukov,Alexander S. Tikhomirov,Andrey E. Shchekotikhin,Valerii F. Traven,L. G. Voskresenskii,Fedor I. Zubkov,O. A. Golubchikov,Alexander S. Semeikin,D. B. Berezin,Pavel A. Stuzhin,Victor D. Filimonov,Elena A. Krasnokutskaya,A. Yu. Fedorov,Alexander V. Nyuchev,V. Yu. Orlov,R. S. Begunov,A. I. Rusakov,A. V. Kolobov,E. R. Kofanov,O. V. Fedotova,A. Yu. Egorova,Valery N. Charushin,Oleg N. Chupakhin,Yu. N. Klimochkin,Vitaly A. Osyanin,Alexander N. Reznikov,A. S. Fisyuk,A. S. Fisyuk,G. P. Sagitullina,Alexander V. Aksenov,Nicolai A. Aksenov,M. K. Grachev,V. I. Maslennikova,Mikhail P. Koroteev,A. K. Brel,S. V. Lisina,S. M. Medvedeva,Kh. S. Shikhaliev,G. A. Suboch,Mikhail S. Tovbis,L. M. Mironovich,Sergey M. Ivanov,Sergey M. Ivanov,S. V. Kurbatov,M. E. Kletskii,O. N. Burov,K. I. Kobrakov,D. N. Kuznetsov +84 more
TL;DR: In this paper, a review devoted to the scientific achievements of the departments of organic chemistry in higher schools of Russia within the past decade is presented, focusing on the recent years of the 1990s.
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Electrochemical Oxidation and Radical Cations of Structurally Non-rigid Hypervalent Silatranes: Theoretical and Experimental Studies.
TL;DR: Using 18 silatranes XSi(OCH2 CH2 )3 N (1) as examples, the potentials of electrochemical oxidation E0 of the hypervalent compounds of Si were calculated for the first time at the ab initio and DFT levels.
Journal ArticleDOI
1-Hydrosilatrane: A Locomotive for Efficient Ketone Reductions
Sami E. Varjosaari,Vladislav Skrypai,Paolo Suating,Joseph J. M. Hurley,Thomas M. Gilbert,Marc J. Adler +5 more
TL;DR: In this article, an efficient method for the reduction of ketones with 1-hydrosilatrane is described, in which the resulting secondary alcohols are rapidly formed in good to excellent yields.
Journal ArticleDOI
Assignment of photoelectron spectra of silatranes: first ionization energies and the nature of the dative Si←N contact.
TL;DR: The problematic experimental photoelectron spectra of fluoro- and ethoxy-silatranes, XSi[OCH2CH2]3N (X = F and OEt), were assigned using theoretical spectra obtained by combining the OVGF//CCSD vertical ionization energies with the vibrational widths of the electronic transitions (linear vibronic coupling formalism, LVC).
Journal ArticleDOI
Extraction and coordination studies of a carbonyl-phosphine oxide scorpionate ligand with uranyl and lanthanide(III) nitrates: structural, spectroscopic and DFT characterization of the complexes.
Anna G. Matveeva,Anna V. Vologzhanina,E. I. Goryunov,Rinat R. Aysin,M. P. Pasechnik,S. V. Matveev,Ivan A. Godovikov,Alfiya Minerovna Safiulina,Valery K. Brel +8 more
TL;DR: Preliminary extraction studies of U(VI) and Ln(III) from 3.75 M HNO3 into CHCl3 show that scorpionate L extracts f-block elements (especially uranium) better than its unmodified prototype (OPPh2)2CH2.
References
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Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
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Quantum mechanical continuum solvation models.
TL;DR: This paper presents a meta-modelling procedure called "Continuum Methods within MD and MC Simulations 3072", which automates the very labor-intensive and therefore time-heavy and expensive process of integrating discrete and continuous components into a discrete-time model.
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The Cambridge Structural Database: a quarter of a million crystal structures and rising
TL;DR: The Cambridge Structural Database now contains data for more than a quarter of a million small-molecule crystal structures, and projections concerning future accession rates indicate that the CSD will contain at least 500,000 crystal structures by the year 2010.
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UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
TL;DR: In this article, the Universal force field (UFF) is described, where the force field parameters are estimated using general rules based only on the element, its hybridization, and its connectivity.
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A Simple Measure of Electron Localization in Atomic and Molecular-Systems
TL;DR: In this paper, the Hartree-Fock parallel spin probability was used to identify localized electronic groups in atomic and molecular systems, which is completely independent of unitary orbital transformations.