Volume 338; Issue 1-3

Main
Journal of Molecular Structure: THEOCHEM
Volume 338; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 338; Issue 1-3

1

Theoretical study of the electrophilic substitution reactivity in benzocyclobutadiene and biphenylene

M. Eckert-Maksic, W.M.F. Fabian, R. Janoschek, Z.B. Maksić

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 768 KB

english, 1995

2

Tetrahedral-symmetry tetrahydrofullerenes

H.-Y. Zhu, D.J. Klein

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 971 KB

english, 1995

3

Theoretical analysis of interactions affecting 1J (CH) NMR couplings in an sp3 hybridized carbon atom. Part 1. The exo-anomeric effect in 3-methoxy-1,2,4,5-tetroxane

N.M. Peruchena, R.H. Contreras

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 485 KB

english, 1995

4

Structure and stability of spheroalkanes (CH)10

André Rassat, Giovanni Scalmani, Dominique Seroussi, Gaston Berthier

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 832 KB

english, 1995

5

Secondary structure prediction quality for naturally occurring amino acids in soluble proteins

Davor Juretić, Bono Lucic, Nenad Trinajstić

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 718 KB

english, 1995

6

π-Overlap, pyramidalization and protonation of group 15 heterocycles. The basicities of the “higher pyridines”

Berger Daniel J., Gaspar Peter P., Liebman Joel F.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.48 MB

english, 1995

7

Molecular orbital constrained gas electron diffraction study of N-acetyl N′-methyl alanine amide

Lothar Schäfer, Ibrahim S. Bin Drees, Regina F. Frey, Christian Van Alsenoy, John D. Ewbank

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 937 KB

english, 1995

8

Aziridinone and 2-azetidinone and their protonated structures. An ab initio molecular orbital study making comparisons with bridgehead bicyclic lactams and acetamide

Arthur Greenberg, Hao-Jan Hsing, Joel F. Liebman

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.35 MB

english, 1995

9

Radical anions of halosubstituted methanes Structure and chemical reactivity

I.A. Matchkarovskaya, K.Ya. Burshtein, V.I. Faustov

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 554 KB

english, 1995

10

Borazane and borazapropellanes: The possibility of inverted tetrahedral boron and nitrogen

Jerome M. Schulman, Raymond L. Disch

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 516 KB

english, 1995

11

Anti van't Hoff/Le Bel geometries of boron compounds. A theoretical study of classical and nonclassical isomers of B2CH4, B2NH3 and B2OH2

Stefan Fau, Gernot Frenking

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1016 KB

english, 1995

12

Hyperconjugation as a driving force for the different conformation of symmetric triethyl derivatives of boroxin, borazine, benzene and triazine

A.H. Maulitz, P. Stellberg, R. Boese

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 663 KB

english, 1995

13

Ab initio molecular orbital calculations of the properties of the van der Waals complexes MH4·HX (M = C, Si, X = F, Cl). Part 2. The infrared spectra

M.G. Govender, T.A. Ford

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 785 KB

english, 1995

14

Bond angles around tetrahedrally bonded carbon, and distortion of the tetrahedron in CH3-X structures

Philip George, Jenny P. Glusker, Charles W. Bock

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.20 MB

english, 1995

15

Chemical bonding and properties of condensed phases of carbon and silicon

O. Bisi, N.H. March

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.20 MB

english, 1995

16

The role of ab initio quantum chemistry and other theoretical methods in the understanding of protein conformations

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 342 KB

english, 1995

17

sp3 Hybridized carbons on buckminsterfullerene

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 660 KB

english, 1995

18

Hybridization effects on the intrinsic basicities of phosphorus and nitrogen containing bases

F. Ijjaali, O. Mó, M. Yáñez, J.-L.M. Abboud

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 675 KB

english, 1995

19

Structure and conformation of some saturated four-membered rings,

Vladimir S. Mastryukov, James E. Boggs

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.09 MB

english, 1995

20

Comparative computational analysis of some nitramine and difluoramine structures, dissociation energies and heats of formation

Peter Politzer, Pat Lane, M. Edward Grice, Monica C. Concha, Paul C. Redfern

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 457 KB

english, 1995

21

The unusual coordination of carbon atoms in bicyclic l,6-methano[10]annulene: a modern valence bond study

Maurizio Sironi, Mario Raimondi, David L. Cooper, Joseph Gerratt

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 693 KB

english, 1995

22

Spectra and structure of small ring compounds. LXV. Conformational stability, barriers to inversion, ab initio calculations and vibrational assignment of chlorocyclopentane

J.R. Durig, H.M. Badawi, D.T. Durig

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.01 MB

english, 1995

23

The non-linear tendencies in homonuclear X-X bonds (X = Li to F) and the lone-pair bond weakening effect. An ab initio theoretical analysis

David Lauvergnat, Philippe C. Hiberty

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 765 KB

english, 1995

24

Reactivity of fullerenes. Quantum-chemical descriptors versus curvature

K. Choho, W. Langenaeker, G. Van De Woude, P. Geerlings

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 690 KB

english, 1995

25

Relativistic effects of p-block molecules

S.G. Wang, W.H.E. Schwarz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.10 MB

english, 1995

26

Hydrogen bonding between aromatics and cationic amino groups

Harold Basch, Walter J. Stevens

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.06 MB

english, 1995

27

Planar and inherently non-tetrahedral tetracoordinate carbon: a status report *

Klas Sorger, Paul von Ragué^Schleyer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 2.16 MB

english, 1995

28

Chemical bonding via Bohr circular orbits and a 2n × n factorization of 2n2

Richard D. Harcourt

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.42 MB

english, 1995