Saturday

March 1, 2008

3:00 - 10:00 pm Registration/Reception, Radisson Hotel, room 920

Sunday Morning Session

March 2, 2008

Chair: Kirsten Aarset, Oslo University College, Oslo, Norway

8:30 James E. Boggs: Introductory remarks

8:45 SM1 Marsha I. Lester

University of Pennsylvania, Philadelphia, Pennsylvania, U.S.A.
“Significant OH radical reactions in the lower atmosphere: A new view”

9:45 SM2 Josh J. Newby,a Ching-Ping Liu,b Christian Müllera and Timothy S. Zwiera
a
Purdue University, West Lafayette, Indiana, U.S.A.
b
National Chiao Tung University, Hsinchu, Taiwan
“Vibronic spectroscopy of jet-cooled aromatics relevant to planetary
atmospheres”

10:05 SM3 Norbert W. Mitzel, Michael Hagemann, Raphael J. F. Berger and Andreas
Mix
Universität Bielefeld, Bielefeld Germany
“The nature of the “α-effect” in silicon compounds”

10:25 Break

10:55 SM4 John F. Stanton

The University of Texas at Austin, Austin, Texas, U.S.A.
“A molecule with no Structure: NO3”

11:15 SM5 Boris S. Tsukerblat,a Sophia I. Klokishner,b Andrew V. Palii,b Sergei M.

Ostrovskyc and Kim R. Dunbarc
a
Ben-Gurion University of the Negev, Beer-Sheva, Israel
b
Academy of Sciences of Moldova, Kishinev, Moldova
c
Texas A & M University, College Station, Texas, U.S.A.
“Cyanide based clusters of orbitally degenerate metal ions: towards control of
the magnetic barrier”

11:35 SM6 Dmitry Yu. Zubarev,a Alexander I. Boldyrev

Utah State University, Logan, Utah, U.S.A.
“Evolution of the paradigms of chemical bonding”

11:55 Lunch
 Sunday Afternoon Session
March 2, 2008

Chair: Robert Bohn, University of Connecticut, Storrs, Connecticut, U.S.A.

1:30 SA1 Chick C. Wilson

University of Glasgow, Glasgow, Scotland, United Kingdom
“Single crystal neutron diffraction from molecular materials”

2:30 SA2 Elfi Kraka

University of the Pacific, Stockton, California, U.S.A.
“Description of bonding using vibrational frequencies – From McKean’s isolated
CH stretching modes to the adiabatic mode concept”

2:50 SA3 Edit Mátyus,a Gábor Czakó,a,b Tibor Furtenbacher,a Jan Simunek,a and
Attila G. Császára
a
Eötvös University, Budapest, Hungary
b
Emory University, Atlanta, Georgia, U.S.A.
“High-accuracy high-resolution variationally computed molecular spectra”

3:10 SA4 Derek A. Wann, Anthony M. Reilly and David W. H. Rankin

University of Edinburgh, Edinburgh, United Kingdom
“A molecular dynamics approach to equilibrium structures in gases and
crystals”

3:30 - 5:15 Poster session I

Posters 1 - 19
 POSTER SESSION I
SUNDAY, MARCH 2, 2008
3:30-5:15 PM

P1 Kirsten Aarset,a and Kolbjørn Hagenb

a
Oslo University College, Oslo, Norway
b
Norwegian University of Science and Technology, Trondheim, Norway
“Molecular structure and conformation of phenylacetyl chloride determined by
gas-phase electron diffraction and theoretical calculations”

P2 J. K. Dewhurst and D. W. H. Rankin

The University of Edinburgh, Edinburgh, United Kingdom
“Accurate refinement of gas electron diffraction data for strongly anharmonic
molecules”

P3 Anatoly G. Artemenko,a,b Eugene N. Muratov,a,b Victor E. Kuz’min,a Leonid

Gorb,a,c Mohammad Qasim,c and Jerzy Leszczynskia,c
a
Jackson State University, Jackson, Mississippi, U.S.A.
b
A. V. Bogatsky Physical-Chemical Institute National Academy of Sciences of
Ukraine, Odessa, Ukraine
c
US Army ERDC, Vicksbury, Mississippi, U.S.A.
“Aqueous solubility of military compounds: 2D QSPR analysis”

P4 Robert A. Powoski,b Christopher T. Dewberry,a Kerry C. Etchison,a Garry S.

Grubbs II,a Michal M. Serafin,bSean A. Peeblesb and Stephen A. Cookea
a
University of North Texas, Denton, Texas, U.S.A.
b
Eastern Illinois University, Charleston, Illinois, U.S.A.
“Oxygen-17 hyperfine structures in the pure rotational spectra of SrO, SnO,
BaO, HfO, PbO and ThO”

P5 Boris B. Averkiev,a Alexander I. Boldyreva and Lai-Sheng Wangb

a
Utah State University, Logan, Utah, U.S.A.
b
Washington State University, Richland, Washington, U.S.A.
“Aromaticity and antiaromaticity in transition-metal systems”

P6 Raphael J. F. Berger, Norbert W. Mitzel

Universität Bielefeld, Bielefeld, Germany
“The gas phase composition of H3Si(CH2)3N(CH3)2 – illuminated by a
combination of GED, IR spectroscopy and quantum chemical calculations”

P7 Pablo Garcia-Fernandez, Isaac B. Bersuker and James E. Boggs

The University of Texas at Austin, Austin, Texas, U.S.A.
“Pseudo Jahn-Teller origin of the bent geometry of ML2 molecules (M=Ca, Sr,
Ba; L=H, F, Cl, Br)”
P8 Nancy S. True,a Robert K. Bohnb
a
University of California Davis, Davis, California, U.S.A.
b
University of Connecticut, Storrs, Connecticut, U.S.A.
“Conformer exchange dynamics of ethyl trifluoroacetate from thermal
rotational spectra”

P9 Richard D. Suenram,a Brooks H. Pate,a Justin L. Neill,a Steven T. Shipman,a

Norman C. Craig,b Robin A. Holmes,b and Matthew C. Leydenb
a
University of Virginia, Charlottesville, Virginia, U.S.A.
b
Oberlin College, Oberlin, Ohio, U.S.A.
“Microwave spectra of cis-hexatriene and its 13C isotopomers; an rs substitution
structure for the carbon backbone”

P10 Derek A. Wann, Anthony M. Reilly and David W. H. Rankin

University of Edinburgh, Edinburgh, United Kingdom
“Accurate structures of Si8O12H8 and Si8O12Me8”

P11 Jonathan Tennyson,a Peter F. Bernath,b Linda R. Brown,c Alain Campargue,d

Michel R. Carleer,e Attila G. Császár,f Robert R. Gamache,g Joseph T. Hodges,h
Alain Jenouvier,i Olga V. Naumenko,j Oleg L. Polyansky,k,a Laurence S.
Rothman,l Robert A. Toth,c Ann Carine Vandaele,m Nikolai Zobov,k Ludovic
Daumont,i Alexander Z. Fazliev,j Tibor Furtenbacher,f Semen N. Mikhailenko,j
Sergei V. Shirin,k and Boris A. Voroninj
a
University of London, London, United Kingdom
b
University of York, York, United Kingdom
c
California Institute of Technology, Pasadena, California, U.S.A.
d
Université Joseph Fourier, Grenoble, France
e
Université Libre de Bruxelles, Brussels, Belgium
f
Loránd Eötvös University, Budapest, Hungary
g
University of Massachusetts, Lowell, Massachusetts, U.S.A.
h
National Institute of Standards and Technology, Gaithersburg, Maryland, U.S.A.
i
Université de Reims Champagne-Ardenne, Reims, France
j
Russian Academy of Sciences, Tomsk, Russia
k
Russian Academy of Sciences, Nizhny Novgorod, Russia
l
Harvard-Smithsonian Center for Astrophysics, Cambridge, Massachusetts, U.S.A
m
Institut d’Aéronomie Spatiale de Belgique, Brussels, Belgium
“IUPAC critical evaluation of the rotational-vibrational spectra of water vapor.
Part I. Energy levels and transition wavenumbers for H217O, H218O, and
HD16O”

P12 Stuart A. Hayesa and David W. H. Rankinb

a
Universität Bielefeld, Bielefeld, Germany
b
University of Edinburgh, Edinburgh, Scotland, United Kingdom
“Molecular structures of CF3SO2OCF3 and CH3SO2SCH3 by GED and ab initio
calculations – the effect of basis set on theoretical structures”
P13 Lawrence L. Griffin and Douglas J. Klein
Texas A&M University, Galveston, Texas, U.S.A.
“Structures and energies of topological dislocations in graphitic molecules”

P14 R. J. Mawhortera & Jens-Uwe Grabowb

a
Pomona College, Claremont, California, U.S.A.
b
Leibniz University, Hannover, Germany
“A new salt molecule: The structure of LiKF2”

P15 Michael C. L. Gerry,a Christine Krumrey,a,b Stephen A. Cookea,c and Douglas K.

Russella,d
a
The University of British Columbia, Vancouver, Canada
b
Technical University of Berlin, Berlin, Germany
c
The University of North Texas, Denton, Texas, U.S.A.
d
The University of Auckland, Auckland, New Zealand
“Fourier transform microwave spectrum and structure of tungsten monoxide,
WO, in its ground electronic state, X0+”

P16 Drahomir Hnyk, Jan Machacek and Michael G. S. Londesborough

Institute of Inorganic Chemistry of the ASCR, Řež, Czech Republic
“Computed molecular structures of known and new macropolyhedral boron
clusters”

P17 Tore H. Johansen,a Karl Hassler,b Alan D. Richardson,c Günther Tekautz,b and
Kolbjørn Hagena
a
Norwegian University of Science and Technology, Trondheim, Norway
b
Technische Universität, Graz, Austria
c
Oregon State University, Corvallis, Oregon, U.S.A.
“1,2-dibromoethyl-trichlorosilane (CH2Br-CHBr-SiCl3): Conformational
structure and vibrational properties by gas-phase electron diffraction, infrared
and Raman spectroscopy, and ab initio molecular orbital and density functional
theory calculations”

P18 Anthony M. Reilly, Derek A. Wann, Carole A. Morrison and David W. H.

Rankin
University of Edinburgh, Edinburgh, United Kingdom
“A molecular dynamics approach to equilibrium structures in crystals:
nitromethane”

P19 Nobuhiko Kuze, Takeshi Sakaizumi, Osamu Ohashi

Sophia University, Tokyo, Japan
“Structural trends of some oximes by microwave spectroscopy”

P19a Michelle R. Stem

University of Texas at El Paso, Texas, U.S.A.
“Sound Changes in Vessel Materials when Boiling Water”
 Monday Morning Session
March 3, 2008

Chair: Michael Gerry, University of British Columbia, Vancouver, British Columbia,

Canada

8:30 MM1 Jean Demaison

Université de Lille, Villeneuve d’Ascq, France
“Why it is still difficult to obtain an accurate molecular structure”

9:30 MM2 Juana Vázquez and John F. Stanton

University of Texas, Austin, Texas, U.S.A.
“High-order corrections to rotational constants by vibrational-rotational
perturbation theory”

9:50 MM3 Tomas Baer, Nick Shuman, Will Stevens, Andras Bodi, and Bálint
Sztáray
University of North Carolina, Chapel Hill, North Carolina, U.S.A.
“Photoelectron photoion coincidence spectroscopy – The road to ± 0.1 kJ/mol
thermochemistry”

10:10 Break

10:40 MM4 Jürgen Vogt and Natalja Vogt

Universität Ulm, Ulm, Germany
“MOGADOC database and 3-D modeling of molecular structures”

11:00 MM5 Alex Tarnopolsky,a Amir Karton,a, Rotem Sertchook,a Dana Golbin,a and
Jan M. L. Martin,a,b
a
Weizmann Institute of Science, Rehovot, Israel
b
Northwestern University, Evanston, Illinois, U.S.A.
“Double-hybrid functionals broadly accurate for main-group thermochemistry,
main –group barrier heights, and late transition metal reactions”

11:20 MM6 Dieter Cremer

University of the Pacific, Stockton, California, U.S.A.
“Mercury bonding described with relativistic quantum chemistry – Report on a
serious discrepancy between theory and experiment”

11:40 MM7 Nathan DeYonker, Benjamin Mintz, Tom Grimes, Brent R. Wilson,
Aaron W. Pierpont, Thomas R. Cundari, and Angela K. Wilson
University of North Texas, Denton, Texas, U.S.A.
 “Advances in composite methods: The correlation consistent Composite
Approach (ccCA)”

12:00 Lunch
 Monday Afternoon Session
March 3, 2008

Chair: Tomas Baer, University of North Carolina, Chapel, Hill, North Carolina, U.S.A.

1:30 MA1 Martin Quack

Eidgenössische Technische Hochschule, Zürich, Switzerland
“Molecular structures and intramolecular kinetics from high resolution infrared
spectroscopy”

2:30 MA2 Branko Ruscic

Argonne National Laboratory, Argonne, Illinois, U.S.A.
“Active thermochemical tables: Recent progress”

2:50 MA3 Robert Wyatt

University of Texas, Austin, Texas, U.S.A.
“Barrier Tunneling with Un-Real Quantum Trajectories”

3:10 Break

3:40 MA4 David W. H. Rankin,a Anthony M. Reilly,a Derek S. Middlemiss,b M.

Murshed Siddick,a Derek A. Wanna and Carole A. Morrisona
a
University of Edinburgh, Edinburgh, United Kingdom
b
University of Glasgow, Glasgow, United Kingdom
“Low-frequency vibrational modes of solid ammonia”

4:00 MA5 Luis Rivera-Rivera, Blake A. McElmurry, S. P. Belov, F. F. Willaert,

Robert R. Lucchese and John W. Bevan
Texas A & M University, College Station, Texas, U.S.A.
“Recent results from generating morphed potentials in van der Waals and
hydrogen bonded interactions”

4:20 MA6 Peter Groner

University of Missouri-Kansas City, Kansas City, Missouri, U.S.A.
“Near equilibrium structures from ground state rotational constants and
inexpensive ab initio calculations”

6:15 Social Hour

7:00 Symposium banquet

Presentation of Dr. Barbara Mez-Starck Prize
Jürgen Vogt, Universität Ulm, Ulm, Germany
Banquet Speaker: Henry F. Schaefer, III
University of Georgia, Athens, Georgia, U.S.A.
“Forty years of molecular structure”
 Tuesday Morning Session
March 4, 2008

Chair: Branko Ruscic, Argonne National Laboratory, Argonne, Illinois, U.S.A.

8:30 TM1 Peter M. Weber,a Fedor Rudakov,a Michael P. Minitti,a and Joseph D.
Geiserb
a
Brown University, Providence, Rhode Island, U.S.A.
b
Ryon Technologies, Providence, Rhode Island, U.S.A
“Spying molecular structures with electrons”

9:30 TM2 Alister J. Page and Ellak I. von Nagy-Felsobuki

The University of Newcastle, Callaghan, Australia
“Rovibrational spectrum of MgH22+ using CCSD(T) property surfaces”

9:50 TM3 Jaan Laane, Praveen Boopalachandran, Kathleen McCann, and Martin
Wagner
Texas A & M University, College Station, Texas, U.S.A.
“Spectroscopic studies of the electronic excited states of pyridine-d0 and d5,
2-fluoro- and 3-fluoropyridine, and 1,3-benzodioxan”

10:10 Break

10:40 TM4 Norman C. Craig

Oberlin College, Oberlin, Ohio, U.S.A.
“Are semi-experimental equilibrium (re) structures about to become routine for
molecules of medium size?”

11:00 TM5 Cyril Párkányi,a Zuzana Zajícková,a,b and Jean-Jacques Aaronc

a
Florida Atlantic University, Boca Raton, Florida, U.S.A.
b
Barry University, Miami Shores, Florida, U.S.A.
c
Université Paris, Paris, France
“Theoretical dipole moments of aromatic heterocycles”

11:20 TM6 Sarah L. Masters,a Robert Noble-Eddya and Jean-Claude Guilleminb

a
University of Edinburgh, Edinburgh, United Kingdom
b
Ecole Nationale Supérieure de Chimie de Rennes-CNRS, Rennes, France
“Stabilization of unstable phosphines”

11:40 TM7 Eugene N. Muratov,a,b Victor E. Kuz’min,a Anatoly G. Artemenkoa

a
Jackson State University, Jackson, Mississippi, U.S.A.
b
Natioinal Academy of Sciences of Ukraine, Odessa, Ukraine
“HiT QSAR – efficient tool for QSAR analysis and drug design”

12:00 Lunch
 Tuesday Afternoon Session
March 4, 2008

Chair: Norman Craig, Oberlin College, Oberlin, Ohio, U.S.A.

1:30 TA1 Cristina Puzzarini

Università di Bologna, Bologna, Italy
"High resolution rotational spectroscopy as a source of information on the
structure and magneto-electric properties of molecules"

2:30 TA2 David Vanden Bout

University of Texas, Austin, Texas, U.S.A.
"Spectroscopically Probing the Redox Chemistry of Surface Bound Molecular
Dye Aggregates"

2:50 TA3 S. A. Alexandera and R. L. Coldwellb

a
Southwestern University, Georgetown, Texas, U.S.A.
b
University of Florida, Gainesville, Florida, U.S.A.
“Nonadiabatic calculations using Monte Carlo methods”

3:10 TA4 M. Monajjemi1 and S. Afsharnezhad2

1
Islamic Azad University, Tehran, Iran
2
Mashhad Azad University of Medical Science, Mashhad, Iran
“NMR study on the internal rotation barrier of θ 4 dihedral angle of the DLPC: a
GAIO study”

3:30 - 5:15 Poster session II

Posters 20 – 38

6:00 Bus leaves front door for barbecue party at Cariker home.

10:00 Bus returns to hotel.

 POSTER SESSION II
TUESDAY, MARCH 4, 2008
3:30-5:15 PM

P20 Sergey V. Krasnoshckekov and Nikolai F. Stepanov

Moscow State University, Moscow, Russian Federation
“Anharmonic vibrational analysis and intensities illustrated by full interpretation
of vibrational spectra of 1,3-butadiene-d0 and –d6”

P21 Robert Noble-Eddy,a Sarah L. Mastersa and Jean-Claude Guilleminb

a
University of Edinburgh, Edinburgh, United Kingdom
b
Ecole Nationale Supérieure de Chimie de Rennes-CNRS, Rennes, France
“The gas-phase structures of methylphosphine and methylphosphine-borane”

P22 Kathleen McCann and Jaan Laane

Texas A & M University, College Station, Texas, U.S.A.
“Vibrational spectra and DFT calculations of dipicolinic acid and dinicotinic acid
and their dianions”

P23 Jakub Lewandowski and Jacek Korchowiec

Jagiellonian University, Cracow, Poland
“Elongation cutoff technique armed with quantum fast multipole method for
linear SCF scaling”

P24 Craig W. Cone,a Sangik Cho,a Jennifer L. Lyon,a Doerthe M. Eisele,b Juergen P.
Rabe,b Keith J. Stevenson,a Peter J. Rossky,a and David A. Vanden Bouta
a
The University of Texas, Austin, Texas, U.S.A.
b
Humboldt-University, Berlin, Germany
"Using Singular Value Decomposition and Quantum Chemistry to understand the
Oxidation Chemistry of Molecular Dye Aggregates"

P25 Alister J. Page,a David J. D. Wilsonb and Ellak I. von Nagy-Felsobukia

a
The University of Newcastle, Callaghan, Australia
b
La Trobe University, Bundoora, Victoria, Australia
“Molecular ion-quadrupole complexes: Group I and II ion dihydride cations”

P26 Pornpun Rattananakin,a Willard Collier,b and Charles U. Pittman Jr.b

a
Maejo University, Chiang Mai, Thailand
b
Mississippi State University, Mississippi, U.S.A.
“The aromaticity of belted [N] bicalicenes where N = 2-4”

P27 Luis A. Rivera-Rivera, Robert R. Lucchese, and John W. Bevan

Texas A & M University, College Station, Texas, U.S.A.
“A parameterized compound-model chemistry for morphing the intermolecular
potential of OC-HCl”
P28 Graeme R. Kafka, Sarah L. Masters (née Hinchley) and David W. H. Rankin
University of Edinburgh, Edinburgh, United Kingdom
“Structure enhancement methodology using theory and experiment – the
SEMTEX method”

P29 Angela Rodríquez Serrano,a,b Martha C. Daza,a,b Jorge Quintero,b José Luis
Villavecesc
a
Grupo de Bioquímica Teórica
b
Universidad Industrial de Santander, Colombia
c
Universidad de los Andes, Bogatá, Colombia
“Hydrogen abstraction form 1,4-pentadiene by perhydroxyl radical: An
autoxidation reaction model”

P30 S. A. Alexander,a Sean C. Smith,a Stephen Foster,a Nathan Lindzey,a Robert S.

Potter,a Walter M. Potter,a Jon T. Rogers,a Carl West,a R. L. Coldwell,b S. Dattac
a
Southwestern University, Georgetown, Texas, U.S.A.
b
University of Florida, Gainesville, Florida, U.S.A.
c
S. N. Bose National Centre for Basic Sciences, Salt Lake, Calcutta, India
“Visualizing molecular wavefunctions with an inexpensive cluster”

P31 Joseph A. Fournier and Robert K. Bohn

University of Connecticut, Storrs, Connecticut, U.S.A.
“Microwave spectroscopy and structures of two conformers of 6-methyl-3-heptyne
and three of 2-methylpentane”

P32 Mychel E. Varner,a Michael E. Harding,b Jürgen Gaussb and John F. Stantona
a
The University of Texas, Austin, Texas, U.S.A.
b
Universität Mainz, Germany
“The hydrogen trioxy radical”

P33 Ximena del Pilar Zárate Bonilla,a Martha C. Daza,a José Luis Villaveces,b
a
Universidad Industrial de Santander, Bucaramanga, Colombia
b
Univesidad de los Andes, Bogatá, Colombia
“Are really hydrogen bonds the interactions C-H···O between superoxide anion
and 1,4-pentadiene?”

P34 Wenli Zou and James E. Boggs

The University of Texas at Austin, Austin, Texas, U.S.A.
“Theoretical study on the electronic states of CuCl2”

P35 Eugene N. Muratov,a,b Victor E. Kuz’min,a Anatoly G. Artemenko,a,b Leonid

Gorb,a,c Jing Wang,a and Jerzy Leszczynskia
a
Jackson State University, Jackson, Mississippi, U.S.A.
b
National Academy of Sciences of Ukraine, Odessa, Ukraine
c
US Army ERDC, Vicksburg, Mississippi, U.S.A.
“Consensus HiT QSAR modeling of chiral AchE inhibitors”
P36 Russell D. Johnson III
National Institute of Standards and Technology, Gaithersburgh, Maryland, U.S.A.
“NIST computational chemistry comparison and benchmark database”

P36 F. Mollaamin1 and M. Monajjemi2

1
Islamic Azad University, Qom, Iran
2
Islamic Azad University, Tehran, Iran
“Quantum mechanical study of membrane phospholipids”

P37 Xinzheng Yang and Michael B. Hall

Texas A & M University, College Station, Texas, U.S.A.
“Mechanism for dehydrogenation of ammonia-borane catalyzed by N-heterocyclic
carbene nickel complexes: A DFT study”
 SUPPLEMENTARY ABSTRACTS

S1 Abdulaziz A. Al-Saadi,a,b and Jaan Laanea

a
Texas A & M University, College Station, Texas. U.S.A.
b
King Fahd University of Petroleum & Minerals, Dhahran, Saudi Arabia
“DFT and ab initio studies of the structure and vibrational spectra of
silacyclobutane and its derivatives”

S2 Anton V. Bakhtin,a Yury I. Tarasov,b Marianna A. Goldshtrakh,a and Anatoly A.

Ischenkoa
a
Moscow State Academy of Fine Chemical Technology, Moscow, Russia
b
Moscow State University, Moscow, Russia
“DFT calculations of molecular structure and gas-sensitive properties of
metalloetioporphyrin’s thin films”

S3 Alexander A. Baskakov,a Alexander V. Belyakov,a Anatolii N. Rykov,b Heinz

Oberhammer,c Ingvar Arnasond and Sunna Ó Wallevikd
a
Technological Institute, Saint Petersburg, Russia
b
Moscow State University, Moscow, Russia
c
Universität Tübingen, Tübingen, Germany
d
University of Iceland, Reykjavik, Iceland
“Molecular structure and conformational properties of 1-silyl-1-silacyclohexane,
CH2(CH2CH2)2SiH-SiH3, as studied by gas-phase electron diffraction and ab-initio
calculations”

S4 G. V. Girichev,a N. V. Tverdova,a V. V. Rybkin,a N. P. Kuzmina,b S. A. Shlykov,a I.

G. Zaitsevab
a
Ivanovo State University of Chemistry and Technology, Ivanovo, Russia
b
Moscow State Universitty, Moscow, Russia
“Molecular structure of monomeric lanthanide tris(hexafluoroacetylacetonate)
molecules studied by synchronous gas-phase electron diffraction and mass
spectrometric experiment and density functional theory calculations”

S5 Nina I. Giricheva,a Georgiy V. Girichev,b Natalya P. Kuzmina,c Juliya S.

Medvedeva,a Andrey Yu. Rogachevc
a
Ivanovo State University, Ivanovo, Russia
b
Ivanovo State University of Chemistry and Technology, Ivanovo, Russia
c
Moscow State University, Moscow, Russia
“Molecular structure of N,N'–ethylene-bis(acetylacetoneiminato) nickel (II) and
copper (II), MO2N2C12H18, determined by gas-phase electron diffraction and DFT
calculations”
S6 Nina I. Giricheva,a Sergey A. Shlykov,b Anton V. Titov,b Dieter Lentz,c and
Georgiy V. Girichevb
a
Ivanovo State University, Ivanovo, Russia
b
Ivanovo State University of Chemistry and Technology, Ivanovo, Russia
c
Universität Berlin, Berlin, Germany
“The molecular structure of tellurium tetrachloride and tetrafluoride as
determined by gas electron diffraction and quantum chemical calculations”

S7 N. N. Gorinchoy,a I. Ya. Ogurtsov,a A. Tihonovschi,a I. Balan,a I. B. Bersuker,a,b A.

Marenichb and J. E. Boggsb
a
Academy of Sciences of Moldova, Kishinev, Republic of Moldova
b
University of Texas at Austin, Austin, Texas, U.S.A.
“Pharmacophore identification and quantitative predictions of aquatic toxicity
to fish by the electron-conformational method”

S8 Shaaban A. K. Elroby
Beni-Suef University, Beni-Suef, Egypt
“The effect of donor atom on the complexation of alkali cations with spherands: A
density functional investigation”

S9 Rifaat Hilal1 and Shabaan A. K. Elroby2

1
University of Cairo, Giza, Egypt
2
University of Beni-Suef, Beni-Suef, Egypt
“A QSAR study for 2-(4-aminophenyl) benzothiazoles, using DFT optimization of
geometry of molecules”

S10 L. S. Khaikin, O. E. Grikina

Moscow State University, Moscow, Russia
“Equilibrium structure of dimethyl cyanamide: A joint analysis of electron
diffraction and microwave data”

S11 L. S. Khaikin, O. E. Grikina

Moscow State University, Moscow, Russia
“Interpretation of vibrational spectra of dimethyl cyanamide and its deuterated
isotopomers”

S12 Alexander N. Khramov,a Alexander V. Belyakova and Victor A. Naumovb

a
Technological Institute, Saint Petersburg, Russia
b
Arbuzov Institute of Organic and Physical Chemistry, Kazan, Tatarstan, Russia
“Molecular structure and conformational preferences of dichloro-
(methylthio)phosphite, Cl2PSCH3, as studied by gas electron diffraction and
quantum-chemical calculations”

S13 Valdimir S. Mastryukov

University of Texas at Austin, Austin, Texas, U.S.A.
“The myth about planarity of olefinic carbon atoms”
S14 Igor V. Kochikov,a Dmitry M. Kovtun,b Yury I. Tarasovb
a
Research Computing Center, Moscow State University, Moscow, Russia
b
Department of Physical Chemistry, Moscow State University, Moscow, Russia
“New software for processing gas phase and crystalline radial symmetric
diffractiograms”

S15 Davood Nori-Shargh1,2 and Gholamabbas Kasaei3

1
Islamic Azad University, Arak, Iran
2
Islamic Azad University, Tehran, Iran
3
Islamic Azad University, Doroud, Iran
“Metallotropic shifts and conformational properties in
cycloheptatrienyl(trimethyl)silane, -germane and –stannane. An ab initio study
and NBO analysis”

S16 Vyacheslav M. Petrov,a Heinz Oberhammer,b Nina I. Giricheva,a Anna V.

Bardina,a Valentina N. Petrova,c Georgiy V. Girichev,c Alexander V. Krasvovc
a
Ivanovo State University, Ivanovo, Russia
b
Universität Tübingen, Tübingen, Germany
c
Ivanovo State University of Chemistry and Technology, Ivanovo, Russia
“Molecular structure of 2-nitrobenzenesulphonylfluoride by gas electron
diffraction and quantum chemical calculations”

S17 Valentina N. Petrova,a Vyacheslav M. Petrov,b Georgiy V. Girichev,a Heinz

Oberhammer,c Alexander V. Krasnova
a
Ivanovo State University of Chemistry and Technology, Ivanovo, Russia
b
Ivanovo State University, Ivanovo, Russia
c
Universität Tübingen, Tübingen, Germany
“Molecular structure of 2-chlorobenzenesulphonylchloride by gas electron
diffraction and quantum chemical calculations”

S18 Sergey A. Shlykov,a Georgiy V. Girichev,a Nina I. Giricheva,b Heinz

Oberhammer,c and Anton V. Titova
a
Ivanovo State University of Chemistry and Technology, Ivanovo, Russia
b
Ivanovo State University, Ivanovo, Russia
c
Universität Tübingen, Tübingen, Germany
“Combined GED/MS study of the vapors over SeBr4, TeBr4 and TeI4”

S19 Natalja Vogt,1 Leonid S. Khaikin,1,2 Olga E. Grikina,1,2 Anatolii N. Rykov,2 Jürgen
Vogt1
1
Universität Ulm, Ulm, Germany
2
Moscow State University, Moscow, Russia
“Molecular structure of thymine from combined analysis of gas-phase electron
diffraction (GED) and microwave (MW) data and results of ab initio calculations”
S20 Yury I. Tarasov, Zulfiya G. Bazhanova, Dmitry M. Kovtun, Igor V. Kochikov,
Alexander I. Botalin, Boris K. Novosadov
Moscow State University, Moscow, Russia
“B3LYP calculations of copper(I) acetate and trifluoroacetate oligomers”

S21 Natalja Vogt,1 Igor Shishkov,1,2 Anatolii Rykov,2 and Jürgen Vogt1
1
Universität Ulm, Ulm, Germany
2
Moscow State University, Moscow, Russia
“Molecular structure of lactic acid from quantum chemical and gas phase electron
diffraction (GED) studies”

S22 Alexander V. Zakharov

Ivanovo State University of Chemistry and Technology, Ivanovo, Russia
“Dihalogenotitanium porphyrins and phthalocyanines: a theoretical study”

S23 Alexander V. Zakharov,a Mikhail K. Islyaikinb and Georgiy V. Giricheva

a
Department of Physics, Ivanovo State University of Chemistry and Technology,
Ivanovo, Russia
b
Department of Fine Organic Synthesis, Ivanovo State University of Chemistry and
Technology, Ivanovo, Russia
“A theoretical study of trithiadiazoletriisoindolemacrocycle”

S24 Vassiliy G. Zverev,a Nikolai M. Karasev,a Lev V. Vilkov,a Heinz Oberhammer

a
Lomonosov Moscow State University, Moscow, Russia
b
Universität Tübingen, Tübingen, Germany
“Structure of o-methoxyphenole defined by GED and quantum chemical
methods”

S25 Vassiliy G. Zverev,a Nikolai M. Karasev,a Lev V. Vilkov,a Heinz Oberhammer

a
Lomonosov Moscow State University, Moscow, Russia
b
Universität Tübingen, Tübingen, Germany
“Structure determination of o-dimethoxybenzene by GED method and quantum
chemical calculations”

S26 Vassiliy G. Zverev,a Anatoliy N. Rykov,a Lev V. Vilkov,a Heinz Oberhammerb

a
Lomonosov Moscow State University, Moscow, Russia
b
Universität Tübingen, Tübingen, Germany
“Meta-dimethoxybenzene molecular structure from GED data and quantum
chemical methods”

S27 Fabio Pichierri

Tohoku University, Sendai, Japan
“Unravelling the complex structures of organic natural products with the aid of
computational quantum chemistry”