MSUGED:Workflow

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Here is the history of academic and pedagogical activity of the GED group in Lomonosov Moscow State University.

Articles

Investigations of free molecules

Abbreviations for methods used are:

  • GED — Gas electron diffraction
  • MW — Microwave rotational spectroscopy
  • IR — Infrared spectroscopy
  • RS — Raman spectroscopy

Abbreviations for additional methods (column "AM") are:

  • XRD — X-Ray diffraction
  • ND — neutron diffraction
  • UV-Vis — Ultraviolet and/or visible spectroscopy
  • MS — Mass-spectroscopy
  • PES — Photoelectron spectroscopy
  • THz-TDS — terahertz time-domain spectroscopy
  • NMR — nuclear magnetic resonance
Date (YYYY-MM-DD) Compound GED MW IR RS AM
2018-11-29 closo‐1,2‐(SeH)2‐1,2‐C2B10H10 + NMR In press
2018-11-29 closo‐1,2‐(SH)2‐1,2‐C2B10H10 + NMR In press
2018-10-30 1,2,3-trimethyldiaziridine + <bib id="MarochkinSC2018" />
2018-05-26 3-cyanopyridine + + <bib id="KhaikinMC2018" />
2018-03-22 Picolinic acid + <bib id="MarochkinPCCP2018" />
2018-03-19 3-Cyclopropyl-1,2-dimethyldiaziridine + <bib id="AltovaSC2018" />
2018-02-03 Thiobenzamide + XRD <bib id="KolesnikovaJMS2018" />
2018-01-23 Nitroxoline + THz-TDS <bib id="TikhonovJPCA2018" />
2017-07-12 Tryptamine + <bib id="MarochkinJMS2017" />
2017-06-27 2-methyl-2-nitropropane + + + <bib id="TarasovJSC2017" />
2017-05-19 Tetranitromethane + XRD <bib id="VishnevskiyAC2017" />
2017-02-20 Comparison of diaziridines structures XRD <bib id="KuznetsovSC2017" />
2017-01-05 Clonidine + XRD <bib id="KolesnikovaPCCP2017" />
2016-09-23 Arsenic pentafluoride + + <bib id="KochikovJMS2016" />
2016-05-03 Pyrazinamide + + <bib id="TikhonovJMS2017" />
2016-01-19 Histamine + + <bib id="TikhonovPCCP2016" />
2015-12-01 9,12-I2-closo-1,2-C2B10H10 + NMR <bib id="VishnevskiyIC2015" />
2015-10-13 6,6-Dimethyl-1,5-diazabicyclo[3.1.0]hexane + <bib id="VishnevskiyJPCA2015" />
2015-10-13 3,3-Dimethyl-1,5-diazabicyclo[3.1.0]hexane + <bib id="VishnevskiyJPCA2015" />
2015-08-07 2-Chloro-3-nitrothiophene + <bib id="KovtunJMS2015" />
2015-06-27 1,3,5-trinitrobenzene + + + ND <bib id="KhaikinJSC2015" />
2015-06-27 Nitrobenzene + + + + <bib id="KhaikinJSC2015" />
2015-01-29 3-Nitrostyrene + <bib id="KovtunJPCA2015" />
2014-12-16 1-Methylthymine + <bib id="VogtJPCA2015" />
2014-03-07 (NC)C(N(CH3)2)(OCH3) + <bib id="AltovaRJPCA2014" />
2014-03-07 Urotropine + + + XRD, ND <bib id="KhaikinRJPCA2014" />
2014-03-07 Me3SiNCSe + <bib id="KhaikinRJPCA2014b" />
2013-07-18 Uracil + + + + <bib id="VogtJMS2013" />
2012-07-12 3-Methyl-1-boraadamantane + <bib id="VishnevskiyCEJ2012" />
2012-06-09 Formanilide + + <bib id="MarochkinSC2013" />
2011-01-29 Barbituric acid + <bib id="DorofeevaSC2011" />
2010-12-07 N-azidomethylpyrrolidine + <bib id="DorofeevaPCCP2011" />
2009-01-05 Succinimide + + + <bib id="VogtJPCA2009" />
2008-07-30 Thymine + + + + <bib id="VogtJPCA2008" />
2007-06-27 1,3-Dihydroxyacetone + + <bib id="DorofeevaJPCA2007" />
2003-04 B2F4 + + + <bib id="KochikovSC2003" />
2001-11-08 1,4-disilacyclohexa-2,5-diene + + + <bib id="DakkouriJMS2002" />
2001-05-22 Thiophene + + + + <bib id="KochikovJMS2001" />

Software

Legend:

  • DPIP = Diffraction Patterns Initial Processing.
  • VPC = Vibrational Parameters Computation (i.e. vibrational amplitudes <math>l</math>, distance corrections, etc.), the data used may be either quadratic and cubic force fields (FF) or molecular dynamics (MD) and Monte-Carlo trajectories (MC).
  • SA = Structural Analysis, experimental data that can be used will be given in the parentheses.
  • IntRot = Internal rotation treatment
Date Topic Capabilities OS Language Status
2017 LAMPA-IntRoVer.ta IntRot Linux C Software page on Sourceforge
2016 Qassandra VPC(MD,MC) Linux, Windows C <bib id="VishnevskiyTCA2016" />
2008 Plate DPIP Windows C++ <bib id="KochikovNMP2008" />
2006 UNEX DPIP, SA(GED,MW) semi/non-rigid molecules, Linux, Windows, OS/2 C Softeware site
2001 Large SA(GED,MW,IR,RS) non-rigid molecules, VPC(FF) Windows C++ <bib id="KochikovJMS2002" />
1998 ElDiff SA(GED,MW,IR,RS) semi-rigid molecules, VPC(FF) Windows C++ <bib id="KochikovJMS1998" />
1985-2011 Shrink VPC(FF) MS DOS, Windows Fortran <bib id="SipachevJMST1985" />

Theoretical Methods

Date (YYYY-MM-DD) Description Status
2016-05-30 Method of estimation of pure experimental uncertainties <bib id="TikhonovJMS2017" />
2016-05-30 Method of numerical representation of the amount of experimental information in the refined structural parameters <bib id="TikhonovJMS2017" />
2016-05-03 Corrections for MD vibrational spectra <bib id="TikhonovJCP2016" />
2016-03-16 Quantum-thermal corrections for classical GED vibrational parameters <bib id="VishnevskiyTCA2016" />
2000 Conception of the Generalized Inverse Structural Problem <bib id="Spiridonov_GISP_2000" />

Experimental Methods

Date Description Status
2011 Gas electron diffraction on molecular beams (molecular films) <bib id="IvanovMUCB2011" />
1983 Time-resolved gas electron diffraction (stroboscopic GED) <bib id="IschenkoAPB1983" />

Thermochemistry

Date (YYYY-MM-DD) Description Status
2018-04-17 Thermodynamic Functions of YF3 and (YF3)2 in the Gas Phase <bib id="OsinaRJPCA2018" />
2018-02-06 Determination of molar enthalpy of sublimation in case of orotic acid as obtained from experimental and computational data <bib id="MarochkinJCPL2018" />


Various

Date (YYYY-MM-DD) Description Status
2017-05-26 Mutual polarization of amino acids in small tetra-heme cytochrome с 1M1P <bib id="MitinJSC2017" />
2016-10-29 Planar aromaticity as a perturbed 2D rigid rotor <bib id="TikhonovJMM2016" />
2016-09-15 A benchmark for usage of MD in GED and IR <bib id="TikhonovPCCP2016-2" />
2016-06-07 A benchmark for usage of MD in GED <bib id="TikhonovPCCP2016-1" />

Books

Date Authors Title Publisher
2016 E.V. Skokan, E.P. Altova, I.F. Shishkov Physical Methods in Chemistry LMSU printing house in Baku
1989 L.V. Vilkov, Yu.A. Pentin Physical Methods in Chemistry. Resonant and Electrooptical Methods Higher School, Moscow
1987 L.V. Vilkov, Yu.A. Pentin Physical Methods in Chemistry. Structural Methods and Optical Spectroscopy Higher School, Moscow
1983 L.V. Vilkov, V.S. Mastryukov, N.I. Sadova Determination of the Geometrical Structure of Free Molecules Mir, Moscow
1974 L.V. Vilkov, M.G. Anashkin, E.Z. Zasorin, V.S. Mastryukov, V.P. Spiridonov, N.I.Sadova Theoretical Backgrounds of Gas Phase Electron Diffraction LMSU printing house in Moscow


Theses

Candidate of Science (Ph.D.)

Date Person Title Branch Advisor
2017 Denis S. Tikhonov Investigation of structural properties and internal dynamics of free molecules with planar and spherical aromatic cores 02.00.04 -- Physical Chemistry Dr.Sc. L.S. Khaikin
2013 Maxim A. Abaev Structures and Conformational Features of Several Molecules with Internal Rotation on the Basis of Gas Electron Diffraction and Quantum Chemical Calculations 02.00.04 -- Physical Chemistry Dr.Sc. I.F. Shishkov, Dr.Sc. N.Yu.Vogt
2012 Ekaterina P. Altova Molecular Structures of Several Nitrogen- and Oxygen- Containing Substances on the Basis of Gas Electron Diffraction and Quantum Chemical Calculations 02.00.04 -- Physical Chemistry Dr.Sc. L.S. Khaikin
2012 Ilya I. Marochkin Investigation of Structural and Thermochemical Properties of the Amide-group Containing Substances with Gas Electron Diffraction and Quantum Chemistry 02.00.04 -- Physical Chemistry Dr.Sc. O.V. Dorofeeva
2009 Vasyliy G. Zverev Molecular Structures of Several Metoxyphenoles, Ortho-Hydroxybenzoic Acid and 1,3,5-trimethyl-1,3,5-triazocyclohexane Based on Gas Electron Diffraction and Quantum Chemical Calculations 02.00.04 -- Physical Chemistry Dr.Sc. O.V. Dorofeeva, Dr.Sc. I.F. Shishkov
2006 Yury V. Vishnevskiy Development of the intitial processing methods and of the gas electron diffraction structural analysis and their application for investigation of several elementoorganic substances 02.00.04 -- Physical Chemistry Dr.Sc. L.V. Vilkov, Dr.Sc. I.F. Shishkov

Doctor of Science (Hab.)

Date Person Title Branch
2013 Natalja Yu. Vogt Equilibrium Structure and its Determination for Several Molecules with Biological Importance 02.00.04 -- Physical Chemistry
2013 Olga V. Dorofeeva Development and Application of Methods for Calculation of Thermochemical Properties of Gaseous Substances 02.00.04 -- Physical Chemistry
2006 Igor F. Shishkov Structural Chemistry of Diene Systems, Aromatic Nitro-compounds and Five-member Rings on the Basis of Gas Electron Diffraction 02.00.04 -- Physical Chemistry
2006 Leonid S. Khaikin Steriochemically Non-rigid Structures in the Rows of Organic Derivatives of Elements of VI-th and V-th Main Groups 02.00.04 -- Physical Chemistry

Teaching

Lections

Period Person Course Institution
Spring semester 2018 I.F. Shishkov Physical Methods in Chemistry Faculty of Chemistry, LMSU
Autumn semesters 2012-2018 E.P. Altova Physical Methods in Chemistry Faculty of Chemistry, LMSU branch in Baku
Spring semester 2018 D.S. Tikhonov Additional Chapters of Physical Chemistry Faculty of Chemistry, LMSU

Seminars

Period Person Course Institution
2016-2018 I.N. Kolesnikova Physical Chemistry Faculty of Chemistry, LMSU
Autumn semester 2017 D.S. Tikhonov Structure of the Molecules Faculty of Chemistry, LMSU
Spring semester 2017 D.S. Tikhonov Quantum Chemistry Faculty of Chemistry, LMSU


References

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