MSUGED:Workflow

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Here is the history of scientific activity of the GED group in Lomonosov Moscow State University.

Investigations of molecular structure

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
Date Compound GED MW IR RS AM Status
19 May 2017 Tetranitromethane + XRD [VishnevskiyAC2017]Author: Vishnevskiy, Yury V.; Tikhonov, Denis S.; Schwabedissen, Jan; Stammler, Hans-Georg; Moll, Richard; Krumm, Burkhard; Klapötke, Thomas M.; Mitzel, Norbert W.
Journal: Angewandte Chemie International Edition
Pages: n/a--n/a
Title: Tetranitromethane: a Nightmare of Molecular Flexibility in the Gaseous and Solid States
Url: http://dx.doi.org/10.1002/anie.201704396
Link to Google Scholar
20 February 2017 Comparison of diaziridines structures XRD [KuznetsovSC2017]Author: Kuznetsov, Vladimir V.; Marochkin, Ilya I.; Goloveshkin, Alexander S.; Makhova, Nina N.; Shishkov, Igor F.
Journal: Structural Chemistry
Pages: 1--11
Title: Comparable study of the structure of 1,2-bis(2-acetamidoethyl) diaziridine and 3,3-diethyldiaziridine with structures of related compounds by X-ray diffraction analysis and quantum chemical calculations
Url: http://dx.doi.org/10.1007/s11224-016-0908-5
Year: 2017
Link to Google Scholar
05 January 2017 Clonidine + XRD [KolesnikovaPCCP2017]Author: Kolesnikova, Inna N.; Rykov, Anatolii N.; Shishkov, Igor F.; Tafeenko, Viktor; Aslanov, Leonid A.
Journal: Phys. Chem. Chem. Phys.
Pages: -
Title: Molecular structure of clonidine: gas-phase electron diffraction{,} single-crystal X-ray diffraction and quantum chemical studies
Url: http://dx.doi.org/10.1039/C6CP08401J
Year: 2017
Link to Google Scholar
23 September 2016 Arsenic pentafluoride + + [KochikovJMS2016]Author: Igor V. Kochikov; Dmitry M. Kovtun; Yury I. Tarasov
Journal: Journal of Molecular Structure
Pages: -
Title: Electron diffraction analysis for the molecules with degenerate large amplitude motions: Intramolecular dynamics in arsenic pentafluoride
Url: http://www.sciencedirect.com/science/article/pii/S002228601631002X
Year: 2016
Link to Google Scholar
03 May 2016 Pyrazinamide + + [TikhonovJMS2017]Author: Tikhonov, Denis S.; Vishnevskiy, Yury V.; Rykov, Anatolii N.; Grikina, Olga E.; Khaikin, Leonid S.
Journal: Journal of Molecular Structure
Pages: 20--27
Title: Semi-experimental equilibrium structure of pyrazinamide from gas-phase electron diffraction. {How} much experimental is it?
Url: http://www.sciencedirect.com/science/article/pii/S0022286016305579
Volume: 1132
Year: 2017
Link to Google Scholar
19 January 2016 Histamine + + [TikhonovPCCP2016]Author: Tikhonov, Denis S.; Rykov, Anatolii N.; Grikina, Olga E.; Khaikin, Leonid S.
Journal: Phys. Chem. Chem. Phys.
Pages: 6092-6102
Title: Gas phase equilibrium structure of histamine
Url: http://dx.doi.org/10.1039/C5CP07719B
Volume: 18
Year: 2016
Link to Google Scholar
1 December 2015 9,12-I2-closo-1,2-C2B10H10 + NMR [VishnevskiyIC2015]Author: Yury V. Vishnevskiy; Denis S. Tikhonov; Christian G. Reuter; Norbert W. Mitzel; Drahomír Hnyk; Josef Holub; Derek A. Wann; Paul D. Lane; Raphael J. F. Berger; Stuart A. Hayes
Journal: Inorganic Chemistry
Number: 24
Pages: 11868-11874
Title: Influence of Antipodally Coupled Iodine and Carbon Atoms on the Cage Structure of 9,12-I2-closo-1,2-C2B10H10: An Electron Diffraction and Computational Study
Url: http://dx.doi.org/10.1021/acs.inorgchem.5b02102
Volume: 54
Year: 2015
Link to Google Scholar
13 October 2015 6,6-Dimethyl-1,5-diazabicyclo[3.1.0]hexane + [VishnevskiyJPCA2015]Author: Yury V. Vishnevskiy ; Jan Schwabedissen ; Anatolii N. Rykov ; Vladimir V. Kuznetsov ; Nina N. Makhova
Journal: The Journal of Physical Chemistry A
Note: PMID: 26461037
Number: 44
Pages: 10871-10881
Title: Conformational and Bonding Properties of 3,3-Dimethyl- and 6,6-Dimethyl-1,5-diazabicyclo[3.1.0]hexane – A Case Study Employing the Monte Carlo Method in Gas Electron Diffraction
Url: http://dx.doi.org/10.1021/acs.jpca.5b08228
Volume: 119
Year: 2015
Link to Google Scholar
13 October 2015 3,3-Dimethyl-1,5-diazabicyclo[3.1.0]hexane + [VishnevskiyJPCA2015]Author: Yury V. Vishnevskiy ; Jan Schwabedissen ; Anatolii N. Rykov ; Vladimir V. Kuznetsov ; Nina N. Makhova
Journal: The Journal of Physical Chemistry A
Note: PMID: 26461037
Number: 44
Pages: 10871-10881
Title: Conformational and Bonding Properties of 3,3-Dimethyl- and 6,6-Dimethyl-1,5-diazabicyclo[3.1.0]hexane – A Case Study Employing the Monte Carlo Method in Gas Electron Diffraction
Url: http://dx.doi.org/10.1021/acs.jpca.5b08228
Volume: 119
Year: 2015
Link to Google Scholar
27 June 2015 1,3,5-trinitrobenzene + + + ND [KhaikinJSC2015]Author: Khaikin, Leonid S.; Kochikov, Igor V.; Grikina, Olga E.; Tikhonov, Denis S.; Baskir, Esfir G.
Journal: Structural Chemistry
Pages: 1651-1687
Title: IR spectra of nitrobenzene and nitrobenzene-15N in the gas phase, ab initio analysis of vibrational spectra and reliable force fields of nitrobenzene and 1,3,5-trinitrobenzene. Investigation of equilibrium geometry and internal rotation in these simplest aromatic nitro compounds with one and three rotors by means of electron diffraction, spectroscopic, and quantum chemistry data
Url: http://dx.doi.org/10.1007/s11224-015-0613-9
Volume: 26
Year: 2015
Link to Google Scholar
27 June 2015 Nitrobenzene + + + + [KhaikinJSC2015]Author: Khaikin, Leonid S.; Kochikov, Igor V.; Grikina, Olga E.; Tikhonov, Denis S.; Baskir, Esfir G.
Journal: Structural Chemistry
Pages: 1651-1687
Title: IR spectra of nitrobenzene and nitrobenzene-15N in the gas phase, ab initio analysis of vibrational spectra and reliable force fields of nitrobenzene and 1,3,5-trinitrobenzene. Investigation of equilibrium geometry and internal rotation in these simplest aromatic nitro compounds with one and three rotors by means of electron diffraction, spectroscopic, and quantum chemistry data
Url: http://dx.doi.org/10.1007/s11224-015-0613-9
Volume: 26
Year: 2015
Link to Google Scholar
29 January 2015 3-Nitrostyrene + [KovtunJPCA2015]Author: Kovtun, Dmitry M.; Kochikov, Igor V.; Tarasov, Yu. I.
Journal: The Journal of Physical Chemistry A
Note: PMID: 25633645
Number: 9
Pages: 1657-1665
Title: Electron Diffraction Analysis for the Molecules with Multiple Large-Amplitude Motions. 3-Nitrostyrene—A Molecule with Two Internal Rotors
Volume: 119
Year: 2015
Link to Google Scholar
07 March 2014 (NC)C(N(CH3)2)(OCH3) + [AltovaRJPCA2014]Author: Al’tova, E. P.; Kostyanovskii, R. G.; Shishkov, I. F.
Journal: Russian Journal of Physical Chemistry A
Number: 4
Pages: 667--670
Title: Molecular structure of (cyanomethoxy)(dimethylamino)methane as studied by gas-phase electron diffraction and quantum-chemical calculations
Volume: 88
Year: 2014
Link to Google Scholar
07 March 2014 Urotropine + + + XRD, ND [KhaikinRJPCA2014]Author: Khaikin, L. S.; Grikina, O. E.; Karasev, N. M.; Kovtun, D. M.; Kochikov, I. V.
Journal: Russian Journal of Physical Chemistry A
Number: 4
Pages: 652-656
Title: Electron diffraction study of the equilibrium structure of hexamethylenetetramine involving data from quantum chemistry and vibrational spectroscopy
Volume: 88
Year: 2014
Link to Google Scholar
07 March 2014 Me3SiNCSe + [KhaikinRJPCA2014b]Author: Khaikin, L. S.; Grikina, O. E.; Kochikov, I. V.; Stepanov, N. F.
Journal: Russian Journal of Physical Chemistry A
Number: 4
Pages: 657-660
Title: Quantum-chemical calculations for silyl- and alkyl-pseudohalides X3YNCZ (X = H or CH3; Y = C or Si; Z = O, S, or Se) and electron diffraction study of the equilibrium molecular structure of (CH3)3SiNCSe
Volume: 88
Year: 2014
Link to Google Scholar
18 July 2013 Uracil + + + + [VogtJMS2013]Author: Vogt, Natalja; Khaikin, Leonid S.; Grikina, Olga E.; Rykov, Anatolii N.
Journal: Journal of Molecular Structure
Pages: 114 - 121
Title: A benchmark study of molecular structure by experimental and theoretical methods: Equilibrium structure of uracil from gas-phase electron diffraction data and coupled-cluster calculations
Url: http://www.sciencedirect.com/science/article/pii/S0022286013006194
Volume: 1050
Year: 2013
Link to Google Scholar
12 July 2012 3-Methyl-1-boraadamantane + [VishnevskiyCEJ2012]Author: Vishnevskiy, Yury V.; Abaev, Maxim A.; Rykov, Anatolii N.; Gurskii, Mikhail E.; Belyakov, Pavel A.; Erdyakov, Sergey Yu.; Bubnov, Yuri N.; Mitzel, Norbert W.
Journal: Chemistry – A European Journal
Number: 34
Pages: 10585--10594
Title: Structure and Bonding Nature of the Strained Lewis Acid 3-Methyl-1-boraadamantane: A Case Study Employing a New Data-Analysis Procedure in Gas Electron Diffraction
Volume: 18
Year: 2012
Link to Google Scholar
09 June 2012 Formanilide + + [MarochkinSC2013]Author: Marochkin, Ilya I.

and Dorofeeva, Olga V.
Journal: Structural Chemistry
Number: 1
Pages: 233--242
Title: Molecular structure and relative stability of trans and cis isomers of formanilide: gas-phase electron diffraction and quantum chemical studies
Url: http://dx.doi.org/10.1007/s11224-012-0071-6
Volume: 24
Year: 2013
Link to Google Scholar

29 January 2011 Barbituric acid + [DorofeevaSC2011]Author: Dorofeeva, O. V.; Marochkin, I. I.; Karasev, N. M.; Shishkov, I. F.; Oberhammer, H.
Journal: Structural Chemistry
Number: 2
Pages: 419--425
Title: Molecular structure, conformation, and large amplitude motion of barbituric acid as studied by gas-phase electron diffraction and quantum chemical calculations
Volume: 22
Year: 2011
Link to Google Scholar
07 December 2010 N-azidomethylpyrrolidine + [DorofeevaPCCP2011]Author: Dorofeeva, Olga V.; Mitin, Alexander V.; Altova, Ekaterina P.; Karasev, Nikolai M.; Nabiev, Orudzh G.; Vilkov, Lev V.; Oberhammer, Heinz
Journal: Phys. Chem. Chem. Phys.
Pages: 1490-1498
Title: Anomeric effect in N-azidomethylpyrrolidine: gas-phase electron diffraction and theoretical study
Url: http://dx.doi.org/10.1039/C0CP00894J
Volume: 13
Year: 2011
Link to Google Scholar
05 January 2009 Succinimide + + + [VogtJPCA2009]Author: Vogt, Natalja; Khaikin, Leonid S.; Grikina, Olga E.; Karasev, Nikolai M.; Vogt, J{\"{u}}rgen; Vilkov, Lev V.
Journal: The Journal of Physical Chemistry A
Note: PMID: 19123844
Number: 5
Pages: 931-937
Title: Flexibility of the Saturated Five-Membered Ring in 2,5-Pyrrolidinedione (Succinimide): Electron Diffraction and Quantum-Chemical Studies with Use of Vibrational Spectroscopy Data
Volume: 113
Year: 2009
Link to Google Scholar
30 July 2008 Thymine + + + + [VogtJPCA2008]Author: Vogt, Natalja; Khaikin, Leonid S.; Grikina, Olga E.; Rykov, Anatolii N.; Vogt, J{\"{u}}rgen
Journal: The Journal of Physical Chemistry A
Note: PMID: 18665577
Number: 33
Pages: 7662-7670
Title: Study of the Thymine Molecule: Equilibrium Structure from Joint Analysis of Gas-Phase Electron Diffraction and Microwave Data and Assignment of Vibrational Spectra Using Results of Ab initio Calculations
Volume: 112
Year: 2008
Link to Google Scholar
27 June 2007 1,3-Dihydroxyacetone + + [DorofeevaJPCA2007]Author: Dorofeeva, O. V.; Vogt, N.; Vogt, J.; Popik, M. V.; Rykov, A. N.; Vilkov, L. V.
Journal: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory
Number: 28
Pages: 6434--6442
Title: Molecular structure and conformational composition of 1,3-dihydroxyacetone studied by combined analysis of gas-phase electron diffraction data, rotational constants, and results of theoretical calculations. Ideal gas thermodynamic properties
Volume: 111
Year: 2007
Link to Google Scholar
April 2003 B2F4 + + + [KochikovSC2003]Author: Kochikov, Igor V.

and Tarasov, Yurii I.
Journal: Structural Chemistry
Number: 2
Pages: 227--238
Title: Equilibrium Structure and Internal Rotation in B2F4 from Electron Diffraction and Spectroscopic Data and Quantum Chemical Calculations
Url: http://dx.doi.org/10.1023/A:1022102918764
Volume: 14
Year: 2003
Link to Google Scholar

8 November 2001 1,4-disilacyclohexa-2,5-diene + + + [DakkouriJMS2002]Author: Dakkouri, M.; Kochikov, I. V.; Tarasov, Yu I.; Vogt, N.; Vogt, J.; Bitschenauer, R.
Journal: Journal of Molecular Structure
Number: 607
Pages: 195--206
Title: Equilibrium structure and large amplitude motion investigation of 1,4-disilacyclohexa-2,5-diene by means of electron diffraction, vibrational spectrocopic data, and ab initio calculations
Year: 2002
Link to Google Scholar
22 May 2001 Thiophene + + + + [KochikovJMS2001]Author: Kochikov, I. V.; Tarasov, Yu I.; Spiridonov, V. P.; Kuramshina, G. M.; Rankin, D. W.H.; Saakjan, A. S.; Yagola, A. G.
Journal: Journal of Molecular Structure
Pages: 29--40
Title: The equilibrium structure of thiophene by the combined use of electron diffraction, vibrational spectroscopy and microwave spectroscopy guided by theoretical calculations
Volume: 567
Year: 2001
Link to Google Scholar

Software

Legend:

  • DPIP = Diffraction Patterns Initial Processing.
  • VPC = Vibrational Parameters Computation (i.e. vibrational amplitudes $ l $, 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.
Date Topic Capabilities OS Language Status
16 March 2016 Qassandra VPC(MD,MC) Linux, Windows C [VishnevskiyTCA2016]Author: Vishnevskiy, Yury V.; Tikhonov, Denis
Journal: Theoretical Chemistry Accounts
Pages: 88
Title: Quantum corrections to parameters of interatomic distance distributions in molecular dynamics simulations
Volume: 135
Year: 2016
Link to Google Scholar
2008 Plate DPIP Windows C++ [KochikovNMP2008]Author: Kochikov, Igor V.; Kovtun, D. M.; Tarasov, Yu. I.
Journal: Numerical Methods and Programming
Pages: 12--18
Title: A new software for processing the radial symmetric diffractograms
Url: http://num-meth.srcc.msu.ru/english/zhurnal/tom_2008/v9r202.html
Volume: 9
Year: 2008
Link to Google Scholar
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++ [KochikovJMS2002]Author: Kochikov, Igor V.; Tarasov, Yu. I.; Vogt, N.; Spiridonov, V. P.
Journal: Journal of Molecular Structure
Number: 2
Pages: 163 - 174
Title: Large-amplitude motion in 1,4-cyclohexadiene and 1,4-dioxin: theoretical background for joint treatment of spectroscopic, electron diffraction and ab initio data
Url: http://www.sciencedirect.com/science/article/pii/S0022286001009140
Volume: 607
Year: 2002
Link to Google Scholar
1998 ElDiff SA(GED,MW,IR,RS) semi-rigid molecules, VPC(FF) Windows C++ [KochikovJMS1998]Author: Kochikov, Igor V.; Tarasov, Yu. I.; Kuramshina, G. M.; Spiridonov, V. P.; Yagola, A. G.; Strand, T. G.
Journal: Journal of Molecular Structure
Note: Gas Electron Diffraction: Molecular Structure and Conformational Analysis
Number: 1
Pages: 243 - 258
Title: Regularizing algorithm for determination of equilibrium geometry and harmonic force field of free molecules from joint use of electron diffraction, vibrational spectroscopy and ab initio data with application to benzene
Url: http://www.sciencedirect.com/science/article/pii/S0022286097004286
Volume: 445
Year: 1998
Link to Google Scholar
1985-2011 Shrink VPC(FF) MS DOS, Windows Fortran [SipachevJMST1985]Author: Sipachev, Victor A.
Journal: Journal of Molecular Structure: THEOCHEM
Pages: 143 - 151
Title: Calculation of shrinkage corrections in harmonic approximation
Url: http://www.sciencedirect.com/science/article/B6TGT-44GR455-3Y/2/13c57a217a0dfc0c9a72f4980e721c09
Volume: 121
Year: 1985
Link to Google Scholar

Theoretical Methods

Date Description Status
30 May 2016 Method of estimation of pure experimental uncertainties [TikhonovJMS2017]Author: Tikhonov, Denis S.; Vishnevskiy, Yury V.; Rykov, Anatolii N.; Grikina, Olga E.; Khaikin, Leonid S.
Journal: Journal of Molecular Structure
Pages: 20--27
Title: Semi-experimental equilibrium structure of pyrazinamide from gas-phase electron diffraction. {How} much experimental is it?
Url: http://www.sciencedirect.com/science/article/pii/S0022286016305579
Volume: 1132
Year: 2017
Link to Google Scholar
30 May 2016 Method of numerical representation of the amount of experimental information in the refined structural parameters [TikhonovJMS2017]Author: Tikhonov, Denis S.; Vishnevskiy, Yury V.; Rykov, Anatolii N.; Grikina, Olga E.; Khaikin, Leonid S.
Journal: Journal of Molecular Structure
Pages: 20--27
Title: Semi-experimental equilibrium structure of pyrazinamide from gas-phase electron diffraction. {How} much experimental is it?
Url: http://www.sciencedirect.com/science/article/pii/S0022286016305579
Volume: 1132
Year: 2017
Link to Google Scholar
03 May 2016 Corrections for MD vibrational spectra [TikhonovJCP2016]Author: Tikhonov, Denis S.
Journal: The Journal of Chemical Physics
Month: may
Number: 17
Pages: 174108
Title: Simple posterior frequency correction for vibrational spectra from molecular dynamics
Url: http://scitation.aip.org/content/aip/journal/jcp/144/17/10.1063/1.4948320
Volume: 144
Year: 2016
Link to Google Scholar
16 March 2016 Quantum-thermal corrections for classical GED vibrational parameters [VishnevskiyTCA2016]Author: Vishnevskiy, Yury V.; Tikhonov, Denis
Journal: Theoretical Chemistry Accounts
Pages: 88
Title: Quantum corrections to parameters of interatomic distance distributions in molecular dynamics simulations
Volume: 135
Year: 2016
Link to Google Scholar
2000 Conception of the Generalized Inverse Structural Problem [Spiridonov_GISP_2000]Author: Kochikov, I. V.; Kuramshina, G. M.; Spiridonov, V. P.; Tarasov, Yu I.; Yagola, A. G.
Booktitle: Inverse Problems in Engineering Mechanics \{II\}
Editor: Tanaka, M. and Dulikravich, G.S.
Pages: 487-491
Publisher: Elsevier Science Ltd
Title: Regularizing procedures for solving the general inverse problem of structural chemistry and their applications
Url: http://www.sciencedirect.com/science/article/pii/B9780080436937501239
Year: 2000
Link to Google Scholar

Experimental Methods

Date Description Status
1983 Time-resolved gas electron diffraction (stroboscopic GED) [IschenkoAPB1983]Author: Ischenko, A. A.; Golubkov, V. V.; Spiridonov, V. P.; Zgurskii, A. V.; Akhmanov, A. S.; Vabischevich, M. G.; Bagratashvili, V. N.
Journal: Applied Physics B
Number: 3
Pages: 161--163
Title: A stroboscopical gas-electron diffraction method for the investigation of short-lived molecular species
Volume: 32
Year: 1983
Link to Google Scholar

Various

Date Description Status
29 October 2016 Planar aromaticity as a perturbed 2D rigid rotor [TikhonovJMM2016]Author: Tikhonov, Denis S.
Journal: Journal of Molecular Modeling
Number: 11
Pages: 283
Title: Planar aromaticity of DNh-symmetrical systems as a perturbed two-dimensional (2D) rigid rotor
Url: http://link.springer.com/article/10.1007%2Fs00894-016-3146-2
Volume: 22
Year: 2016
Link to Google Scholar
15 September 2016 A benchmark for usage of MD in GED and IR [TikhonovPCCP2016-2]Author: Tikhonov, Denis S.; Sharapa, Dmitry I.; Schwabedissen, Jan; Rybkin, Vladimir V.
Journal: Phys. Chem. Chem. Phys.
Pages: 28325-28338
Title: Application of classical simulations for the computation of vibrational properties of free molecules
Url: http://dx.doi.org/10.1039/C6CP05849C
Volume: 18
Year: 2016
Link to Google Scholar
07 June 2016 A benchmark for usage of MD in GED [TikhonovPCCP2016-1]Author: Tikhonov, Denis S.; Otlyotov, Arseniy; Rybkin, Vladimir V.
Journal: Phys. Chem. Chem. Phys.
Number: 27
Pages: 18237-18245
Title: The Effect of Molecular Dynamics Sampling on the Calculated Observable Gas-Phase Structures
Url: http://dx.doi.org/10.1039/C6CP02973F
Volume: 18
Year: 2016
Link to Google Scholar

Theses

Candidate of Science (Ph.D.)

Date Person Title Branch Advisor
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

References

[AltovaRJPCA2014]Al’tova, E. P.; Kostyanovskii, R. G.; Shishkov, I. F. (2014): Molecular structure of (cyanomethoxy)(dimethylamino)methane as studied by gas-phase electron diffraction and quantum-chemical calculations. Russian Journal of Physical Chemistry A, 88, 667--670Link to Google Scholar
[DakkouriJMS2002]Dakkouri, M.; Kochikov, I. V.; Tarasov, Yu I.; Vogt, N.; Vogt, J.; Bitschenauer, R. (2002): Equilibrium structure and large amplitude motion investigation of 1,4-disilacyclohexa-2,5-diene by means of electron diffraction, vibrational spectrocopic data, and ab initio calculations. Journal of Molecular Structure, %volume%, 195--206Link to Google Scholar
[DorofeevaJPCA2007]Dorofeeva, O. V.; Vogt, N.; Vogt, J.; Popik, M. V.; Rykov, A. N.; Vilkov, L. V. (2007): Molecular structure and conformational composition of 1,3-dihydroxyacetone studied by combined analysis of gas-phase electron diffraction data, rotational constants, and results of theoretical calculations. Ideal gas thermodynamic properties. The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment & general theory, 111, 6434--6442Link to Google Scholar
[DorofeevaPCCP2011]Dorofeeva, Olga V.; Mitin, Alexander V.; Altova, Ekaterina P.; Karasev, Nikolai M.; Nabiev, Orudzh G.; Vilkov, Lev V.; Oberhammer, Heinz (2011): Anomeric effect in N-azidomethylpyrrolidine: gas-phase electron diffraction and theoretical study. Phys. Chem. Chem. Phys., 13, 1490-1498Link to Google Scholar
[DorofeevaSC2011]Dorofeeva, O. V.; Marochkin, I. I.; Karasev, N. M.; Shishkov, I. F.; Oberhammer, H. (2011): Molecular structure, conformation, and large amplitude motion of barbituric acid as studied by gas-phase electron diffraction and quantum chemical calculations. Structural Chemistry, 22, 419--425Link to Google Scholar
[IschenkoAPB1983]Ischenko, A. A.; Golubkov, V. V.; Spiridonov, V. P.; Zgurskii, A. V.; Akhmanov, A. S.; Vabischevich, M. G.; Bagratashvili, V. N. (1983): A stroboscopical gas-electron diffraction method for the investigation of short-lived molecular species. Applied Physics B, 32, 161--163Link to Google Scholar
[KhaikinJSC2015]Khaikin, Leonid S.; Kochikov, Igor V.; Grikina, Olga E.; Tikhonov, Denis S.; Baskir, Esfir G. (2015): IR spectra of nitrobenzene and nitrobenzene-15N in the gas phase, ab initio analysis of vibrational spectra and reliable force fields of nitrobenzene and 1,3,5-trinitrobenzene. Investigation of equilibrium geometry and internal rotation in these simplest aromatic nitro compounds with one and three rotors by means of electron diffraction, spectroscopic, and quantum chemistry data. Structural Chemistry, 26, 1651-1687Link to Google Scholar
[KhaikinRJPCA2014]Khaikin, L. S.; Grikina, O. E.; Karasev, N. M.; Kovtun, D. M.; Kochikov, I. V. (2014): Electron diffraction study of the equilibrium structure of hexamethylenetetramine involving data from quantum chemistry and vibrational spectroscopy. Russian Journal of Physical Chemistry A, 88, 652-656Link to Google Scholar
[KhaikinRJPCA2014b]Khaikin, L. S.; Grikina, O. E.; Kochikov, I. V.; Stepanov, N. F. (2014): Quantum-chemical calculations for silyl- and alkyl-pseudohalides X3YNCZ (X = H or CH3; Y = C or Si; Z = O, S, or Se) and electron diffraction study of the equilibrium molecular structure of (CH3)3SiNCSe. Russian Journal of Physical Chemistry A, 88, 657-660Link to Google Scholar
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