Volume 567-568; Issue none

Main
Journal of Molecular Structure
Volume 567-568; Issue none

Journal of Molecular Structure

Volume 567-568; Issue none

1

Dedication: Professor Emeritus Marit Trætteberg

Kolbjørn Hagen

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 43 KB

english, 2001

2

Molecular structure and conformation of peroxydisulfuryl difluoride, S2O6F2, as determined by gas-phase electron diffraction and ab initio molecular orbital calculations

Kolbjørn Hagen, Kenneth Hedberg, Gary Gard, Felix Aubke

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 156 KB

english, 2001

3

Photoelectron spectra and electronic structures of highly substituted polyenes

Paul Rademacher, Klaus Kowski, Henning Hopf, Dagmar Klein, Oliver Klein, Christopher Suhrada

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 136 KB

english, 2001

4

The structural and conformational properties of 2-methoxyfuran as studied by microwave spectroscopy and quantum chemical calculations

J.A Beukes, K.-M Marstokk, H Møllendal

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 117 KB

english, 2001

5

Microwave spectrum, molecular structure, conformational equilibrium, vibrational frequencies and quantum chemical calculations for methyl vinyl sulfide

K.-M Marstokk, H Møllendal, S Samdal, D Steinborn

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 162 KB

english, 2001

6

Tetrazines and tetraphosphorins, tetrazoles and tetraphospholes: a density functional theory study

Anne Skancke, Joel F Liebman

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 119 KB

english, 2001

7

Local centrifugal distortions caused by internal motions of molecules

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 93 KB

english, 2001

8

The molecular structure of 2-bromostyrene and (E)β-bromostyrene obtained by gas-phase electron diffraction and ab initio molecular orbital calculations

Quang Shen, Jennifer Kuhns, Kolbjørn Hagen, Alan D Richardson

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 180 KB

english, 2001

9

The structure and spectra of 1-silylpropyne: scaled quantum-chemical force fields and vibrational effects

L.S. Khaikin, O.E. Grikina, V.A. Sipachev, M. Traetteberg

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 205 KB

english, 2001

10

How different can the bond angles be in two conformers?

Vladimir S Mastryukov, James E Boggs, James R Durig

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 85 KB

english, 2001

11

Molecular structure of N-methylpyrrole studied by gas electron diffraction using rotational constants and liquid–crystal NMR spectroscopy

H Takeuchi, K Inoue, J Enmi, T Hamada, T Shibuya, S Konaka

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 111 KB

english, 2001

12

The equilibrium structure of thiophene by the combined use of electron diffraction, vibrational spectroscopy and microwave spectroscopy guided by theoretical calculations

I.V. Kochikov, Yu.I. Tarasov, V.P. Spiridonov, G.M. Kuramshina, D.W.H. Rankin, A.S. Saakjan, A.G. Yagola

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 173 KB

english, 2001

13

Hexachloroacetone (Cl3C–C(O)–CCl3): conformational structure, and the matter of C2 equilibrium symmetry, reinvestigated by gas-phase electron diffraction and ab initio molecular orbital calculations

Tore H Johansen, Stig Muren, Kolbjørn Hagen

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 251 KB

english, 2001

14

Structure and conformation of α,α,α-trifluoroanisol, C6H5OCF3

Daniela Federsel, Angelika Herrmann, Dines Christen, Stefan Sander, Helge Willner, Heinz Oberhammer

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 162 KB

english, 2001

15

A theoretical study of the chemisorption of molecular hydrogen on a seven atom gold cluster

Hege Strømsnes, Sutjano Jusuf, Bernd Schimmelpfennig, Ulf Wahlgren, Odd Gropen

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 96 KB

english, 2001

16

Structure and properties of potassium iodide nanoparticles. A molecular dynamics study

Jinfan Huang, Lawrence S Bartell

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 207 KB

english, 2001

17

Molecular structures and conformational compositions of 2-chlorobutane and 2-bromobutane; an investigation using gas-phase electron-diffraction data and ab initio molecular orbital calculations

Kirsten Aarset, Kolbjørn Hagen, Reidar Stølevik

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 202 KB

english, 2001

18

Vibrational spectroscopic studies, conformations and ab initio calculations of 2-chloroethyl trifluorosilane

P. Klaeboe, C.J. Nielsen, V. Aleksa, A. Gruodis, G.A. Guirgis, Y.E. Nashed, J.R. Durig

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 289 KB

english, 2001

19

Conformational analysis. 23: A gas-phase electron-diffraction and ab initio molecular orbital investigation of 3-fluoropropan-1-ol. Is there significant internal hydrogen bonding?

Alan D. Richardson, Kenneth Hedberg

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 192 KB

english, 2001

20

The molecular structure of gaseous dichloro(dimethylamino)phosphane, Cl2PN(CH3)2, by electron diffraction and density functional theory calculations

Polina E. Baskakova, Alexander V. Belyakov, Arne Haaland, Hans Vidar Volden

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 150 KB

english, 2001

21

Molecular structures of molybdenum tetra- and pentafluorides

G.V Girichev, N.I Giricheva, O.G Krasnova

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 136 KB

english, 2001

22

Mean vibrational amplitudes of 1,3-butadiene, acrolein and glyoxal

Yu.N Panchenko, V.A Sipachev, S.J Cyvin, Ch.W Bock, G.R De Maré

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 78 KB

english, 2001

23

Vibrational spectra and scaled quantum-mechanical molecular force fields

Yurii N. Panchenko

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 143 KB

english, 2001

24

Evidence for intramolecular OH⋯π hydrogen bonding in unsaturated alcohols from UV photoelectron spectroscopy

Klaus Kowski, Wolfgang Lüttke, Paul Rademacher

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 162 KB

english, 2001

25

The molecular structure of barium dibromide: an electron diffraction and quantum chemical study

Magdolna Hargittai, Mária Kolonits, György Schultz

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 93 KB

english, 2001

26

The gas-phase molecular structure and quadratic force field of bis(dimethylamino)hydroborane, [(CH3)2N]2BH, determined by electron diffraction and MO-calculations

Kari-Anne Østby, Torgny Fjeldberg, Grete Gundersen

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 246 KB

english, 2001

27

Molecular structure and pseudorotational motion of bromocyclopentane as determined by gas-phase electron diffraction

Chris Bickford, Quang Shen

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 104 KB

english, 2001

28

Exact geometries from quantum chemical calculations

Dieter Cremer, Elfi Kraka, Yuan He

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 356 KB

english, 2001

29

Molecular structures of tris(dimethylamido)-pentamethy-1-cyclopentadienyl-titanium and -zirconium, (η-C5Me5)M(NMe2)3, M=Ti or Zr, by gas electron diffraction; DFT calculations on the model compound (η-C5H5)Ti(NMe2)3

Arne Haaland, Hans Vidar Volden, Kari-Anne Østby, Miguel Mena, Carlos Yélamos, Federico Palacios

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 143 KB

english, 2001

30

Amide N-oxides: an ab initio molecular orbital study

Arthur Greenberg, Thomas D. DuBois

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 363 KB

english, 2001

31

Inter- and intramolecular O–H⋯π hydrogen bonding in the methanol–ethene complex and syn-7-norbornenol, probed by IR, 1H NMR and quantum chemistry

Leif H. Bjerkeseth, Jan M. Bakke, Einar Uggerud

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 371 KB

english, 2001

32

Trifluoromethoxy benzene in the gas phase studied by electron diffraction and spectroscopy supplemented with ab initio calculations

I.F. Shishkov, H.J. Geise, C. Van Alsenoy, L.V. Khristenko, L.V. Vilkov, V.M. Senyavian, B. Van der Veken, W. Herrebout, B.V. Lokshin, O.G. Garkusha

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 305 KB

english, 2001

33

Ab initio conformational analysis of N-formyl l-alanine amide including electron correlation

Ching-Hsing Yu, Mya A Norman, Lothar Schäfer, Michael Ramek, Anik Peeters, Christian van Alsenoy

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 601 KB

english, 2001

34

Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations

K.L Bak, A Halkier, P Jørgensen, J Olsen, T Helgaker, W Klopper

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 309 KB

english, 2001

35

Author Index

Journal:

Journal of Molecular Structure

Year:

2001

File:

PDF, 32 KB

2001

36

Subject index

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 62 KB

english, 2001

37

Volume Contents

Journal:

Journal of Molecular Structure

Year:

2001

Language:

english

File:

PDF, 52 KB

english, 2001