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1

The ground-state singlet potential surface for C2H4

Krishnan Raghavachari, Michael J. Frisch, John A. Pople, Paul von R. Schleyer

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 380 KB

english, 1982

2

Effectively hypervalent first-row molecules. 1. Octet rule violations by OLi3 and OLi4

Schleyer, Paul v. R., Wuerthwein, Ernst Ulrich, Pople, John A.

Journal:

Journal of the American Chemical Society

Year:

1982

Language:

english

File:

PDF, 390 KB

english, 1982

3

Effectively hypervalent molecules. 2. Lithium carbide (CLi5), lithium carbide (CLi6), and the related effectively hypervalent first row molecules, CLi5-nHn and CLi6-nHn

Schleyer, Paul v. R., Wuerthwein, Ernst Ulrich, Kaufmann, Elmar, Clark, Timothy, Pople, John A.

Journal:

Journal of the American Chemical Society

Year:

1983

Language:

english

File:

PDF, 394 KB

english, 1983

4

Molecular orbital theory of the electronic structure of molecules. 31. Substituent stabilization of the phenyl cation

Dill, James D., Schleyer, Paul v. R., Pople, John A.

Journal:

Journal of the American Chemical Society

Year:

1977

Language:

english

File:

PDF, 949 KB

english, 1977

5

Molecular orbital theory of the electronic structure of molecules. XXVII. Energies and conformations of XCH2Y systems involving lithium, beryllium, and boron

Dill, James D., Schleyer, Paul v. R., Pople, John A.

Journal:

Journal of the American Chemical Society

Year:

1976

Language:

english

File:

PDF, 674 KB

english, 1976

6

Comprehensive theoretical study of isomers and rearrangement barriers of even-electron polyatomic molecules HmABHn (A, B = carbon, nitrogen, oxygen, and fluorine)

Pople, John A., Raghavachari, Krishnan, Frisch, Michael J., Binkley, J. Stephen, Schleyer, Paul V. R.

Journal:

Journal of the American Chemical Society

Year:

1983

Language:

english

File:

PDF, 1.18 MB

english, 1983

7

Carbenium-carbonium structures, H2C+-CH4+, for the ethane dication

Schleyer, Paul Von Rague, Kos, Alexander J., Pople, John A., Balaban, Alexandru T.

Journal:

Journal of the American Chemical Society

Year:

1982

Language:

english

File:

PDF, 406 KB

english, 1982

8

NMR chemical shielding surface ofN-Acetyl-N?-Methylalaninamide: A density functional study

Sulzbach, Horst M., Vacek, George, Schreiner, Peter R., Galbraith, John Morrison, Schleyer, Paul von R., Schaefer, Henry F.

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 418 KB

english, 1997

9

1,2-Dilithioethen-Isomere und die Mechanismen ihrer gegenseitigen Umwandlung, eine ab-initio-Untersuchung

Prof. Dr. Paul Von Ragué Schleyer, Dipl.-Chem. Elmar Kaufmann, Dr. Alexander J. Kos, Dr. Timothy Clark, Prof. Dr. John A. Pople

Journal:

Angewandte Chemie

Year:

1986

Language:

german

File:

PDF, 218 KB

german, 1986

10

Ein neues Hexamer von tBuCP: Synthese, Struktur und theoretische Untersuchungen

Vicinus Caliman, Dr. Peter B. Hitchcock, Prof. Dr. John F. Nixon, Matthias Hofmann, Prof. Paul Von Ragué Schleyer

Journal:

Angewandte Chemie

Year:

1994

File:

PDF, 466 KB

1994

11

1,2-Dilithioethylene Isomers and Their Mechanisms of Interconversion: an Ab Initio Study

Prof. Dr. Paul von Ragué Schleyer, Dipl.-Chem. Elmar Kaufmann, Dr. Alexander J. Kos, Dr. Timothy Clark, Prof. Dr. John A. Pople

Journal:

Angewandte Chemie International Edition

Year:

1986

Language:

english

File:

PDF, 234 KB

english, 1986

12

A Novel Hexamer of ButC P: Synthesis, Structure, and Theoretical Studies

Vinicius Caliman, Dr. Peter B. Hitchcock, Prof. Dr. John F. Nixon, Dipl.-Chem. Matthias Hofmann, Prof. Paul von Rague Schleyer

Journal:

Angewandte Chemie International Edition

Year:

1994

Language:

english

File:

PDF, 405 KB

english, 1994

13

Hydrogenolysis of alkyl-substituted adamantanes, diamantanes, and triamantanes in the gas phase on a nickel-alumina catalyst

Peter Grubmüller, Wilhelm F. Maier, Paul von Ragué Schleyer, M. Anthony McKervey, John J. Rooney

Journal:

European Journal of Inorganic Chemistry

Year:

1980

Language:

english

File:

PDF, 826 KB

english, 1980

14

Erzeugung von Cumulenen durch Lithium-Addition an 1,3-Diine. Röntgenstruktur von [3,6-Di(lithio-THF)-2,2,7,7-tetramethyl-3,4,5-octatrien]2, einem 1,4-Dilithiobutatrien-Dimeren

Wolfgang Neugebauer, Gottfried A. P. Geiger, Alexander J. Kos, John J. Stezowski, Paul von Ragué Schleyer

Journal:

European Journal of Inorganic Chemistry

Year:

1985

Language:

german

File:

PDF, 725 KB

german, 1985

15

ChemInform Abstract: A Carbon-Free Sandwich Complex [(P5)2Ti]2-.

Eugenijus Urnezius, William W. Brennessel, Christopher J. Cramer, John E. Ellis, Paul von Rague Schleyer

Journal:

Year:

2002

File:

PDF, 36 KB

2002

16

The structure of carbon trioxide

John A. Pople, Ute Seeger, Rolf Seeger, Paul V. R. Schleyer

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 371 KB

english, 1980

17

Small elemental clusters. I. The structures of Be2, Be3, Be4, and Be5

Robert A. Whiteside, Raghavachari Krishnan, John A. Pople, Mary-Beth Krogh-Jespersen, Paul Von Ragúe Schleyer, Gottfried Wenke

Journal:

Journal of Computational Chemistry

Year:

1980

Language:

english

File:

PDF, 1.01 MB

english, 1980

18

The structure and stability of the acetylene dication

John A. Pople, Michael J. Frisch, Krishnan Raghavachari, Paul V. R. Schleyer

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 257 KB

english, 1982

19

Isomeric structures of protonated carbon dioxide

Ute Seeger, Rolf Seeger, John A. Pople, Paul Von R. Schleyer

Journal:

Chemical Physics Letters

Year:

1978

Language:

english

File:

PDF, 601 KB

english, 1978

20

Cyclic C3 structures

Robert A. Whiteside, Raghavachari Krishnan, Michael J. Frisch, John A. Pople, Paul Von R. Schleyer

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 398 KB

english, 1981

21

Structures of C4

Robert A. Whiteside, Raghavachari Krishnan, Douglas J. Defrees, John A. Pople, Paul Von R.^Schleyer

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 321 KB

english, 1981

22

The structure and stability of dications derived from methane

John A. Pople, Bruce Tidor, Paul von Ragué Schleyer

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 331 KB

english, 1982

23

A theoretical comparison of the lowest-lying singlet and triplet states of H2CBe and of HCBeH

Brian T. Luke, John A. Pople, Paul von Ragué Schleyer

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 404 KB

english, 1983

24

The structure and energy of SiH+5. comparisons with CH+5 and BH5

Paul von Ragué Schleyer, Yitzhak Apeloig, Dorit Arad, Brian T. Luke, John A. Pople

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 517 KB

english, 1983

25

Theoretical study of the carbenoid CH2FLi: Structures and energies of the stable configurations and transition states

Brian T. Luke, John A. Pople, Paul von Ragué Schleyer, Timothy Clark

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 555 KB

english, 1983

26

A theoretical comparison of the lowest-lying singlet and triplet states of HCB and HBC

Brian T. Luke, John A. Pople, Paul von Ragué Schleyer

Journal:

Chemical Physics Letters

Year:

1985

Language:

english

File:

PDF, 357 KB

english, 1985

27

Singlet-triplet separation in borylene. comparison with the methylidyne cation, methylene and the amino cation

John A. Pople, Paul von Ragué Schleyer

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 241 KB

english, 1986

28

The reaction of lithium with hydrogen. a model ab initio study

Paul von Ragué Schleyer, John A. Pople

Journal:

Chemical Physics Letters

Year:

1986

Language:

english

File:

PDF, 443 KB

english, 1986

29

Accurate theoretical estimates of the electron affinities of AHn molecules by isogyric comparisons. Proton affinities of AHn− anions

John A. Pople, Paul von Ragué Schleyer, José Kaneti, Günther W. Spitznagel

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 457 KB

english, 1988

30

The nature of the counterion in butyllithium/potassium t-alkoxide reaction mixtures: An ESR study

Dieter Wilhelm, Timothy Clark, Paul Von Ragué Schleyer, John L. Courtneidge, Alwyn G. Davies

Journal:

Journal of Organometallic Chemistry

Year:

1984

Language:

english

File:

PDF, 215 KB

english, 1984

31

Geometrical preferences of the crotyl anion, radical and cation

Paul v.R. Schleyer, James D. Dill, John A. Pople, Warren J. Hehre

Journal:

Year:

1977

Language:

english

File:

PDF, 461 KB

english, 1977

32

The cyclic structure of monomeric dilithioacetylene

Yitzhak Apeloig, Paul v.r. Schleyer, J.Stephen Binkley, John A. Pople, William L. Jorgensen

Journal:

Tetrahedron Letters

Year:

1976

Language:

english

File:

PDF, 247 KB

english, 1976

33

Ab initio structures of allyllithium

Timothy Clark, Eluvathingal D. Jemmis, Paul v.R. Schleyer, J.Stephen Binkley, John A. Pople

Journal:

Journal of Organometallic Chemistry

Year:

1978

Language:

english

File:

PDF, 410 KB

english, 1978

34

Structure and bonding of CH2Li2 dimers

Eluvathingal D. Jemmis, Paul von Ragué Schleyer, John A. Pople

Journal:

Journal of Organometallic Chemistry

Year:

1978

Language:

english

File:

PDF, 502 KB

english, 1978

35

Carbon-beryllium binding in CH2Be

J. Stephen Binkley, Rolf Seeger, John A. Pople, James D. Dill, Paul von R. Schleyer

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1977

Language:

english

File:

PDF, 162 KB

english, 1977

36

The vinylidene-acetylene isomerization barrier

Raghavachari Krishnan, Michael J. Frisch, John A. Pople, Paul von R. Schleyer

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 263 KB

english, 1981

37

Role of solvent in the solvolysis of tert-alkyl halides

Raber, Douglas J., Bingham, Richard C., Harris, John Milton., Fry, James L., Schleyer, Paul V R.

Journal:

Journal of the American Chemical Society

Year:

1970

Language:

english

File:

PDF, 630 KB

english, 1970

38

Molecular orbital theory of the electronic structure of organic molecules. 40. Structures and energies of C1-C3 carbocations including effects of electron correlation

Raghavachari, Krishnan, Whiteside, Robert A., Pople, John A., Schleyer, Paul V. R.

Journal:

Journal of the American Chemical Society

Year:

1981

Language:

english

File:

PDF, 1.06 MB

english, 1981

39

Molecular orbital theory of the electronic structure of molecules. 37. Transition states for internal rotation in allene

Seeger, Rolf, Krishnan, Raghavachari, Pople, John A., Schleyer, Paul von R.

Journal:

Journal of the American Chemical Society

Year:

1977

Language:

english

File:

PDF, 343 KB

english, 1977

40

Stabilization of planar tetracoordinate carbon

Collins, John B., Dill, James D., Jemmis, Eluvathingal D., Apeloig, Yitzhak, Schleyer, Paul v. R., Seeger, Rolf, Pople, John A.

Journal:

Journal of the American Chemical Society

Year:

1976

Language:

english

File:

PDF, 949 KB

english, 1976

41

Structures and energies of C4H22+

Koop Lammertsma, John A. Pople, Paul Von Ragué Schleyer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1986

Language:

english

File:

PDF, 101 KB

english, 1986

42

Carbodications. 6. The ethylene dication: a theoretical study of the ethylene dication (C2H42+) potential-energy surface

Lammertsma, Koop, Barzaghi, Mario, Olah, George A., Pople, John A., Kos, Alexander J., Schleyer, Paul v. R.

Journal:

Journal of the American Chemical Society

Year:

1983

Language:

english

File:

PDF, 793 KB

english, 1983

43

Dicarbaheteroborane Chemistry. Representatives of Two Eleven-Vertex Dicarbaazaundecaborane Families: n ido -10,7,8-NC 2 B 8 H 11 , Its N-Substituted Derivatives, and a rachno -1,8,11-NC 2 B 8 H 13

Plešek, Jaromír, Štíbr, Bohumil, Hnyk, Drahomír, Jelínek, Tomáš, Heřmánek, Stanislav, Kennedy, John D., Hofmann, Matthias, Schleyer, Paul v. R.

Journal:

Inorganic Chemistry

Year:

1998

Language:

english

File:

PDF, 242 KB

english, 1998

44

Theoretical study of the isomeric cyclopropylidenemethyl and 1-cyclobutenyl cations, unusually stable vinyl cations

Apeloig, Yitzhak, Collins, John B., Cremer, Dieter, Bally, Thomas, Haselbach, Edwin, Pople, John A., Chandrasekhar, Jayaraman, Schleyer, Paul V. R.

Journal:

Journal of Organic Chemistry

Year:

1980

Language:

english

File:

PDF, 762 KB

english, 1980

45

Alkyl Substituent effects on the stability of protonated benzene

Hehre, Warren J., McIver, Robert T., Pople, John A., Schleyer, Paul v. R.

Journal:

Journal of the American Chemical Society

Year:

1974

Language:

english

File:

PDF, 286 KB

english, 1974

46

Molecular orbital theory of the electronic structure of organic compounds. XXII. Structures and stabilities of C3H3+ and C3H+ cations

Radom, Leo, Hariharan, P. C., Pople, John A., Schleyer, Paul v. R.

Journal:

Journal of the American Chemical Society

Year:

1976

Language:

english

File:

PDF, 531 KB

english, 1976

47

Molecular orbital theory of the electronic structure of organic compounds. XVI. Conformations and stabilities of substituted ethyl, propyl, and butyl cations

Radom, Leo, Pople, John A., Schleyer, Paul v. R.

Journal:

Journal of the American Chemical Society

Year:

1972

Language:

english

File:

PDF, 1.24 MB

english, 1972

48

Proposal for the mechanism of inversion of alkyl-lithiums

Clark, Timothy, Schleyer, Paul v. R., Pople, John A.

Journal:

Journal of the Chemical Society Chemical Communications

Year:

1978

Language:

english

File:

PDF, 249 KB

english, 1978

49

?CH3O+? and CH2?O+H: High barriers to isomerization

Schleyer, Paul V. R., Jemmis, Eluvathingal D., Pople, John A.

Journal:

Journal of the Chemical Society Chemical Communications

Year:

1978

Language:

english

File:

PDF, 237 KB

english, 1978

50

Reactions of polyanions derived from alkylbenzenes

Wilhelm, Dieter, Clark, Timothy, Schleyer, Paul v. R., Courtneidge, John L., Davies, Alwyn G.

Journal:

Journal of the American Chemical Society

Year:

1984

Language:

english

File:

PDF, 704 KB

english, 1984