Volume 300; Issue none

Main
Journal of Molecular Structure
Volume 300; Issue none

Journal of Molecular Structure

Volume 300; Issue none

1

Preface

W.J. Orville-Thomas

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 58 KB

english, 1993

2

Ab initio studies of the dipole polarizabilities of conjugated molecules Part 1. Ethene and benzene

Alan Hinchliffe, Humberto J. Soscún M.

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 549 KB

english, 1993

3

Spirosulfuranes with different heteroatoms in axial positions A comparison of NS(IV)O and NS+(IV)⋰O  systems

D. Szabó, I. Kapovits, Á. Kucsman, P. Huszthy, Gy. Argay, M. Czugler, V. Fülöp, A. Kálmán, T. Koritsánsky, L. Párkányi

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 1.50 MB

english, 1993

4

Torsional potentials and conformational structures in chloro-substituted propanals as determined by molecular mechanics calculations

Kirsten Aarset, Reidar Stølevik

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 655 KB

english, 1993

5

Conformations and structures of thiophosphanes containing one, two and three PS bonds. A gas electron diffraction and ab initio study

Monika Korn, Heinz Oberhammer, Rolf Minkwitz

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 902 KB

english, 1993

6

Design of bridged polycyclic diolefin precursors for prismanes using FMO order as criteria. Interbridge distance as a new factor for controlling the intramolecular [π2 + π2] cycloaddition

Ok Ja Cha, Eiji Osawa, Seongsik Park

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 598 KB

english, 1993

7

Infrared spectrum and structure of the GaCO3 radical: a matrix isolation study

Chen Xu, Laurent Manceron, Jean Pierre Perchard

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 683 KB

english, 1993

8

Evolution of molecular structure

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 1.00 MB

english, 1993

9

The stroboscopic gas electron diffraction method for investigation of time-resolved structural kinetics in photoexcitation processes

Anatoli A. Ischenko, Victor P. Spiridonov, Lothar Schäfer, John D. Ewbank

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 2.23 MB

english, 1993

10

Photoelectron angular distribution parameters of valence shell ionizations of allene and transient ketene and thioketene

Jürgen Kreile, Heinz-Dieter Kurland, Werner Seibel, Armin Schweig

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 628 KB

english, 1993

11

Theoretical study of substituent-effect on the stability of enolate ions

Fernando Bernardi, Andrea Bottoni, Ivan Rossi, Michael A. Robb

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 1021 KB

english, 1993

12

Infrared intensities of vibrational modes of an α-helical polypeptide: Calculations based on the equilibrium charge/charge flux (ECCF) model

Hajime Torii, Mitsuo Tasumi

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 770 KB

english, 1993

13

Iodine nuclear quadrupole coupling in the rotational spectrum of 1-iodoadamantane and the ionic character of the CI bond

K. Hinds, A.C. Legon, J.C. Thorn

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 324 KB

english, 1993

14

The vibrational spectra including matrix isolation and conformations of 1-chloro-1-fluorocyclobutane and 1-chloro-1,2,2-trifluorocyclobutane

D.L. Powell, A. Gatial, P. Klaeboe, C.J. Nielsen, A.J. Kondow

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 1.50 MB

english, 1993

15

Charge populations of, and water binding at, the oxygen atoms of some simple esters

J. Koller, F. Merzel, D. Hadz̆i

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 394 KB

english, 1993

16

Photothermal infrared spectroscopy: applications to medicine

Michael G. Sowa, Henry H. Mantsch

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 545 KB

english, 1993

17

On the “pentavalent” nitrogen atom and nitrogen pentacoordination

Richard D. Harcourt

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 1.00 MB

english, 1993

18

Raman and infrared spectra, conformational stability, barriers to internal rotation, vibrational assignment and ab initio calculations of trans-1-chloro-2-butene

J.R. Durig, T.G. Costner, Aiying Wang, Gretta Frierson, D.T. Durig

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 1.61 MB

english, 1993

19

The vibrational frequencies of borane (BH3): A comparison of high level theoretical results

John Morrison Galbraith, George Vacek, Henry F. Schaefer III

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 643 KB

english, 1993

20

The vibrational spectra of the boron halides and their molecular complexes Part 2. Ab initio predictions of the structure and vibrational spectra of the boron trifluoride dimer

L.M. Nxumalo, T.A. Ford

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 1.01 MB

english, 1993

21

Hydrogen bonding Part 46. Thermodynamic and IR study of stability and structure of tetraethylammonium fluoride·2.75H2O, tetraethylammonium fluoride·2.00H2O, tetramethylammonium fluoride·3.00H2O, and tetraethylammonium fluoride·5.00H2O

Kenneth M. Harmon, Barbara A. Southworth, Jennifer Harmon

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 801 KB

english, 1993

22

Matrix isolation study of the 1:1 molecular complexes of (CH3)3Al with group V and VI bases

Jorge L. Laboy, Bruce S. Ault

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 819 KB

english, 1993

23

Lone-pair—lone-pair interactions

R.F. Hudson, J.D. Wallis

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 756 KB

english, 1993

24

Temporal systematic errors using stationary Hadamard encoding masks

J.D. Tate, J.V. Paukstelis, R.M. Hammaker, W.G. Fateley

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 1.91 MB

english, 1993

25

Quantum chemical calculations on the buckminsterfullerene (C60) system

G. Endredi, J. Ladik

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 719 KB

english, 1993

26

Orbital interactions in sizable systems. Chemical bondings and regioselectivities in C60—transition metal complexes

Hiroshi Fujimoto, Yukiyasu Nakao, Kenichi Fukui

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 819 KB

english, 1993

27

On the nature of longitudinal solutions to Maxwell's equations in the Lorentz gauge

M.W. Evans, F. Farahi

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 719 KB

english, 1993

28

Reversed Mills—Nixon effect in benzoborirene and benzocyclopropenyl cations

Zvonimir B. Maksić, Mirjana Eckert-Maksić, Karl-Heinz Pfeifer

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 621 KB

english, 1993

29

Time-slicing of Mother Nature: a method to globally compute electronegativity equalization and orbital charges in bonds

Denis Valois, M.A. Whitehead

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 898 KB

english, 1993

30

Polarization propagator analysis of the through space transmission of spin—spin coupling constants by overlap of lone pairs

C.G. Giribet, M.C.Ruiz de Azúa, R.H. Contreras, R.Lobayan de Bonczok, G.A. Aucar, S. Gómez

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 970 KB

english, 1993

31

Electronic structure and stability of clusters, especially of alkali metals and carbon

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 1.77 MB

english, 1993

32

The energetics of fluorinated species: estimation, enthalpies of formation, and electronegativity

Deborah L. Kunkel, Andrew D. Fant, Joel F. Liebman

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 794 KB

english, 1993

33

Electron addition to trimetyl phosphite induced by ionising radiation: an electron spin resonance study

Glen D.G. McConnachie, Uma Shanker Rai, Martyn C.R. Symons

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 715 KB

english, 1993

34

On the reliability of time-and-money non-consuming techniques for reaching real molecular structures in cyclophophazenes: NMR spectroscopy versus X-ray crystallography

Marie-Christine Labarre, Jean-François Labarre

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 755 KB

english, 1993

35

A comparative theoretical study of dimethyl ether, diethyl ether, isopropyl methyl ether and their perfluorinated analogues

Michèle Fontaine, Joseph Delhalle, Mireille Defranceschi, Jean-Michel M. Bourin

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 769 KB

english, 1993

36

Quantum chemical study of relative stability, electric field gradients at nitrogen atoms, rotational constants and electric dipole moments of all uracil, thymine and cytosine isomers

T.-K. Ha, H.H. Gunthard

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 1.23 MB

english, 1993

37

Critical points of the conformational potential energy surface of carbonic acid: H2CO3

Rudolf Janoschek, Imre G. Csizmadia

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 618 KB

english, 1993

38

Van Arkel—Ketelaar triangles

Leland C. Allen, Joseph F. Capitani, Gary A. Kolks, Gordon D. Sproul

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 682 KB

english, 1993

39

Author index

Journal:

Journal of Molecular Structure

Year:

1993

File:

PDF, 86 KB

1993

40

Polycyclic conjugated hydrocarbons with arbitrary ring sizes

S.J. Cyvin, B.N. Cyvin, J. Brunvoll

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 996 KB

english, 1993

41

Scanning electron microscope and infrared studies of weathering in Southern pine

John A. Owen, Noel L. Owen, William C. Feist

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 2.23 MB

english, 1993

42

Inverse bond length/bond angle relationships Part 5. An ab initio study of molecules with multiple bonds

Vladimir S. Mastryukov, James E. Boggs

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 453 KB

english, 1993

43

Ab initio study on the structure and H2 dissociation reaction of a tetrahydride-bridged dinuclear Ru complex, (C5H5)Ru(μ-H)4Ru(C5H5)

Nobuaki Koga, Keiji Morokuma

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 635 KB

english, 1993

44

2Σ+, 2Π and 4Π excited states of HeH: an application of the spin coupled model

Graham Doggett, Graham D. Fletcher, Frederick R. Manby

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 776 KB

english, 1993

45

Electronic absorption and emission spectroscopic investigations of the interaction of the fullerenes, C60 and C70, with amines and aromatic molecules

C.N.R. Rao, Ram Seshadri, A. Govindaraj, J.P. Mittal, H. Pal, T. Mukherjee

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 887 KB

english, 1993

46

An NMR study of structure and dynamics of poly(fumarate)s in the solid state

Hiromichi Kurosu, Takeyoshi Yamada, Isao Ando, Kazuo Sato, Takayuki Otsu

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 618 KB

english, 1993

47

The dipole gradient for isolated CC stretches 2. Partially deuterated methyl fluoride, methyl chloride and methyl iodide

A.Y. Grupping, D.C. McKean, B.J. van der Veken

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 869 KB

english, 1993

48

Refinement and extension of the table of standard energies for bonds involving hydrogen and various atoms of groups IV to VII of the Periodic Table

G. Leroy, D.Riffi Temsamani, M. Sana, C. Wilante

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 771 KB

english, 1993

49

Certain questions of principle, connected with general methods of analysis in the molecular world

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 781 KB

english, 1993

50

Ion—molecule reactions between SiH+3 and NH3

Akitomo Tachibana, Susumu Kawauchi, Naoto Yoshida, Tokio Yamabe, Kenichi Fukui

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 526 KB

english, 1993

51

Bond energies, force constants and electronegativities

Ralph G. Pearson

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 496 KB

english, 1993

52

Endothermicity or exothermicity of water/alcohol mixtures

D. Peeters, P. Huyskens

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 795 KB

english, 1993

53

In search for graph invariants of chemical interes

Milan Randić, Nenad Trinajstić

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 1.70 MB

english, 1993

54

On hydrogen and deuterium bonds as well as on Li+, Na+ and Be2+ bonds: IR continua and cation polarizabilities

Georg Zundel, Bogumil Brzezinski, Jerzy Olejnik

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 1.51 MB

english, 1993

55

Subject index

Journal:

Journal of Molecular Structure

Year:

1993

Language:

english

File:

PDF, 458 KB

english, 1993

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