Warren J Hehre: search on Z-Library

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1

Self-Consistent Molecular Orbital Methods. XIV. An Extended Gaussian-Type Basis for Molecular Orbital Studies of Organic Molecules. Inclusion of Second Row Elements

Hehre, Warren J.

Journal:

The Journal of Chemical Physics

Year:

1972

Language:

english

File:

PDF, 472 KB

english, 1972

2

Molecular orbital theory of the properties of inorganic and organometallic compounds. 3. STO-3G basis sets for first- and second-row transition metals

William J. Pietro, Warren J. Hehre

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 739 KB

english, 1983

3

Geometry optimization in cartesian coordinates: The end of the Z-matrix?

Jon Baker, Warren J. Hehre

Journal:

Journal of Computational Chemistry

Year:

1991

Language:

english

File:

PDF, 511 KB

english, 1991

4

Computation of electron repulsion integrals involving contracted Gaussian basis functions

John A Pople, Warren J Hehre

Journal:

Journal of Computational Physics

Year:

1978

Language:

english

File:

PDF, 460 KB

english, 1978

5

Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements

Binkley, J. Stephen, Pople, John A., Hehre, Warren J.

Journal:

Journal of the American Chemical Society

Year:

1980

Language:

english

File:

PDF, 977 KB

english, 1980

6

Molecular orbital theory of the electronic structure of organic compounds. VII. Systematic study of energies, conformations, and bond interactions

Pople, John A., Radom, Leo, Hehre, Warren J.

Journal:

Journal of the American Chemical Society

Year:

1971

Language:

english

File:

PDF, 1.22 MB

english, 1971

7

Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements

Gordon, Mark S., Binkley, J. Stephen, Pople, John A., Pietro, William J., Hehre, Warren J.

Journal:

Journal of the American Chemical Society

Year:

1982

Language:

english

File:

PDF, 793 KB

english, 1982

8

Modeling chemical reactivity. 7. The effect of a change in rate-limiting step on the stereoselectivity of electrophilic addition to allylic alcohols and related chiral alkenes

Chamberlin, A. Richard, Mulholland, Robert L., Kahn, Scott D., Hehre, Warren J.

Journal:

Journal of the American Chemical Society

Year:

1987

Language:

english

File:

PDF, 790 KB

english, 1987

9

Theoretical approaches to rearrangements in carbocations. II. Degenerate rearrangements in bicyclo[3.1.0]hexenyl and homotropylium cations. Stability of homoaromatic molecules

Hehre, Warren J.

Journal:

Journal of the American Chemical Society

Year:

1974

Language:

english

File:

PDF, 1.27 MB

english, 1974

10

Molecular orbital theory of the electronic structure of organic compounds. V. Molecular theory of bond separation

Hehre, Warren J., Ditchfield, R., Radom, L., Pople, John A.

Journal:

Journal of the American Chemical Society

Year:

1970

Language:

english

File:

PDF, 685 KB

english, 1970

11

A Comparison of the ab Initio Calculated and Experimental Conformational Energies of Alkylcyclohexanes

Kasner, Marc L., Freeman, Fillmore, Tsegai, Zufan M., Hehre, Warren J.

Journal:

Journal of Chemical Education

Year:

2000

Language:

english

File:

PDF, 214 KB

english, 2000

12

Molecular orbital theory of the electronic structure of organic compounds. III. Ab initio studies of charge distribution using a minimal Slater-type basis

Hehre, Warren J., Pople, John A.

Journal:

Journal of the American Chemical Society

Year:

1970

Language:

english

File:

PDF, 695 KB

english, 1970

13

Benzynes, dehydroconjugated molecules, and the interaction of orbitals separated by a number of intervening sigma bonds

Hoffmann, Roald., Imamura, Akira., Hehre, Warren J.

Journal:

Journal of the American Chemical Society

Year:

1968

Language:

english

File:

PDF, 1.23 MB

english, 1968

14

Molecular orbital theory of the properties of inorganic and organometallic compounds. 1. STO-NG basis sets for third-row main-group elements

Pietro, William J., Levi, Beverly A., Hehre, Warren J., Stewart, Robert F.

Journal:

Inorganic Chemistry

Year:

1980

Language:

english

File:

PDF, 677 KB

english, 1980

15

A scale of directional substituent polarizability parameters from ab initio calculations of polarizability potentials

Hehre, Warren J., Pau, Chin Fong., Headley, Allan D., Taft, Robert W., Topsom, Ronald D.

Journal:

Journal of the American Chemical Society

Year:

1986

Language:

english

File:

PDF, 295 KB

english, 1986

16

Dichlorocarbene

Levi, Beverly A., Taft, Robert W., Hehre, Warren J.

Journal:

Journal of the American Chemical Society

Year:

1977

Language:

english

File:

PDF, 227 KB

english, 1977

17

Benzyl cation. A long-lived species in the gas phase?

Abbound, Jose L. M., Hehre, Warren J., Taft, Robert W.

Journal:

Journal of the American Chemical Society

Year:

1976

Language:

english

File:

PDF, 286 KB

english, 1976

18

Isotope effects on gas phase reaction processes. I. The determination of equilibrium isotope effects by ion cyclotron resonance spectroscopy

Wolf, J. Frederick, Devlin, John L, Taft, Robert W., Wolfsberg, Max, Hehre, Warren J.

Journal:

Journal of the American Chemical Society

Year:

1976

Language:

english

File:

PDF, 403 KB

english, 1976

19

Gas-phase basicities of substituted anilines. Inferences about the role of solvent in dictating site of protonation

Summerhays, Kim D., Pollack, Steven K., Taft, Robert W., Hehre, Warren J.

Journal:

Journal of the American Chemical Society

Year:

1977

Language:

english

File:

PDF, 395 KB

english, 1977

20

Kinetic detection of common intermediates in gas phase ion-molecule reactions

Pollack, Steven K., Wolf, J. Fredrick, Levi, Beverly A., Taft, Robert W., Hehre, Warren J.

Journal:

Journal of the American Chemical Society

Year:

1977

Language:

english

File:

PDF, 446 KB

english, 1977

21

Homoaromatic stability

Hehre, Warren J.

Journal:

Journal of the American Chemical Society

Year:

1973

Language:

english

File:

PDF, 397 KB

english, 1973

22

The site of protonation in aniline

Pollack, Steven K., Devlin, John L., Summerhays, Kim D., Taft, Robert W., Hehre, Warren J.

Journal:

Journal of the American Chemical Society

Year:

1977

Language:

english

File:

PDF, 257 KB

english, 1977

23

The relationship between substituent-induced energy and charge effects in proton-transfer equilibriums

Hehre, Warren J., Taagepera, Mare, Taft, Robert W., Topsom, Ronald D.

Journal:

Journal of the American Chemical Society

Year:

1981

Language:

english

File:

PDF, 732 KB

english, 1981

24

ChemInform Abstract: DEGENERATE REARRANGEMENT IN HOMOCYCLOPROPENYL CATION, VIOLATION OF ORBITAL SYMMETRY CONTROL FOR A SIGMATROPIC MIGRATION

DEVAQUET, ALAIN J. P., HEHRE, WARREN J.

Journal:

Chemischer Informationsdienst

Year:

1974

File:

PDF, 92 KB

1974

25

Ab initio molecular orbital calculations of 3,4-dihydro-1,2-dioxin, 3,6-dihydro-1,2-dioxin, 4H-1,3-dioxin (1,3-diox-4-ene), and 2,3-dihydro-1,4-dioxin (1,4-dioxene)

Freeman, Fillmore, Lee, Choonsun, Hehre, Warren J., Po, Henry N.

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 277 KB

english, 1997

26

Ab initio molecular orbital study of energies and conformers of 3,4-dihydro-1,2-dithiin, 3,6-dihydro-1,2-dithiin, 4H-1,3-dithiin, and 2,3-dihydro-1,4-dithiin

Freeman, Fillmore, Lee, Choonsun, Po, Henry N., Hehre, Warren J.

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 228 KB

english, 1998

27

Ab initio molecular orbital study of the conformational energies (−ΔG° or A values) of 4-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes)

Fillmore Freeman, Anna Phornvoranunt, Warren J. Hehre

Journal:

Journal of Physical Organic Chemistry

Year:

1998

Language:

english

File:

PDF, 107 KB

english, 1998

28

Molecular orbital study of the conformational energies (−ΔG° or A values) of 2-alkyltetrahydro-2H-thiopyrans (tetrahydrothiopyrans, thiacyclohexanes, thianes)

Fillmore Freeman, Anna Phornvoranunt, Warren J. Hehre

Journal:

Journal of Physical Organic Chemistry

Year:

1999

Language:

english

File:

PDF, 128 KB

english, 1999

29

Experimenteller und theoretischer Nachweis der entarteten Isomerisierung via Kohlenstoff-Platzwechsel beim Cyclopentylkation in der Gasphase

Wilfried Franke, Prof. Dr. Helmut Schwarz, cand. chem. Helga Thies, Prof. Dr. Jayaraman Chandrasekhar, Prof. Dr. Paul Von Ragué Schleyer, Prof. Dr. Warren J. Hehre, Prof. Dr. Martin Saunders, Gary Wal

Journal:

Angewandte Chemie

Year:

1980

Language:

german

File:

PDF, 317 KB

german, 1980

30

An Experimental and Theoretical Study of the Degenerate Carbon Skeleton Isomerization of the Cyclopentyl Cation in the Gas Phase

Dipl.-Chem. Wilfred Franke, Prof. Dr. Helmut Schwarz, Helga Thies, Dr. Jayaraman Chandrasekhar, Prof. Dr. Paul von Ragué Schleyer, Prof. Dr. Warren J. Hehre, Prof. Dr. Martin Saunders, Gray Walker

Journal:

Angewandte Chemie International Edition

Year:

1980

Language:

english

File:

PDF, 332 KB

english, 1980

31

Entartete Isomerisierung via Kohlenstoff-Platzwechsel beim Cyclopentyl-Kation in der Gasphase. Experimenteller und theoretischer Nachweis der Existenz eines pyramidalen C5H-Kations bei der unimolekularen Ethylen-Eliminierung

Wilfried Franke, Helmut Schwarz, Helga Thies, Jayaraman Chandrasekhar, Paul von Rague Schleyer, Warren J. Hehre, Martin Saunders, Gary Walker

Journal:

European Journal of Inorganic Chemistry

Year:

1981

File:

PDF, 864 KB

1981

32

Effect of electron correlation on theoretical vibrational frequencies

Robert F. Hout Jr., Beverly A. Levi, Warren J. Hehre

Journal:

Journal of Computational Chemistry

Year:

1982

Language:

english

File:

PDF, 1.01 MB

english, 1982

33

Orbital photography

Robert F. Hout Jr, William J. Pietro, Warren J. Hehre

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 655 KB

english, 1983

34

A method for the calculation of normal-mode vibrational frequencies using symmetry coordinates. Application to the calculation of secondary deuterium isotope effects on carbocations

Robert F. Hout Jr, Beverly A. Levi, Warren J. Hehre

Journal:

Journal of Computational Chemistry

Year:

1983

Language:

english

File:

PDF, 515 KB

english, 1983

35

An evaluation of the performance of diffuse function-augmented basis sets for second row elements, Na-Cl

Günther W. Spitznagel, Timothy Clark, Paul von Ragué Schleyer, Warren J. Hehre

Journal:

Journal of Computational Chemistry

Year:

1987

Language:

english

File:

PDF, 702 KB

english, 1987

36

Ab initio molecular orbital calculations for 3,6-dihydro-1,2-dithiin and 3,6-dihydro-1,2-dioxin

Henry N. Po, Fillmore Freeman, Choonsun Lee, Warren J. Hehre

Journal:

Journal of Computational Chemistry

Year:

1993

Language:

english

File:

PDF, 717 KB

english, 1993

37

Electronic spectra of gas phase ions. An equilibrium perturbation approach

Douglas J. Defrees, Warren J. Hehre, Robert T. McIver Jr.

Journal:

Chemical Physics Letters

Year:

1976

Language:

english

File:

PDF, 296 KB

english, 1976

38

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

39

Structure and biosynthesis of norneolambertellin produced by Lambertella sp. 1346

Takanori Murakami, Noboru Takada, Warren Hehre, Masaru Hashimoto

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2008

Language:

english

File:

PDF, 348 KB

english, 2008

40

Conformational analysis of 3-buten-2-ol: A model asymmetric olefin

Scott D. Kahn, Warren J. Hehre

Journal:

Tetrahedron Letters

Year:

1985

Language:

english

File:

PDF, 209 KB

english, 1985

41

Determination of the heat of formation of ortho-benzyne by ion cyclotron resonance spectroscopy.

Steven K. Pollack, Warren J. Hehre

Journal:

Tetrahedron Letters

Year:

1980

Language:

english

File:

PDF, 341 KB

english, 1980

42

AnAb InitioMolecular Orbital Theory and Density Functional Theory (DFT) Study of Conformers and Rotamers of 4-Substituted (Methyl, Hydroxymethyl, Methanoyl, Ethanoyl, Cyano, Fluoro, Chloro, Bromo, Acetoxy) Tetrahydro-2H-thiopyran-1,1-dioxides

Fillmore Freeman, Faranak Gomarooni, Warren J. Hehre

Journal:

Structural Chemistry

Year:

2002

Language:

english

File:

PDF, 215 KB

english, 2002

43

A Computational Study of Conformers of 2-Thiaoxacyclohexane (1,2-Oxathiane)

Fillmore Freeman, Kaman Lee, Warren J. Hehre

Journal:

Structural Chemistry

Year:

2002

Language:

english

File:

PDF, 99 KB

english, 2002

44

On the conformational dependence of secondary .beta.-deuterium isotope effects

DeFrees, Douglas J., Hehre, Warren J., Sunko, Dionis E.

Journal:

Journal of the American Chemical Society

Year:

1979

Language:

english

File:

PDF, 621 KB

english, 1979

45

Dehydrative Cyclocondensation Mechanisms of Hydrogen Thioperoxide and of Alkanesulfenic Acids

Freeman, Fillmore, Bui, An, Dinh, Lauren, Hehre, Warren J.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.25 MB

english, 2012

46

A computational study of 4-alkyl equatorial tetrahydro-2H-thiopyran-1-oxides (tetrahydrothiopyran-1-oxides, thiacyclohexane-1-oxides, thiane-1-oxides)

Fillmore Freeman, Tiffany Nguyen, Warren J. Hehre

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 219 KB

english, 2001

47

The Total Synthesis of Roquefortine C and a Rationale for the Thermodynamic Stability of Isoroquefortine C over Roquefortine C

Shangguan, Ning, Hehre, Warren J., Ohlinger, William S., Beavers, Mary Pat, Joullié, Madeleine M.

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 564 KB

english, 2008

48

Molecular orbital theory of the electronic structure of organic compounds. XII. Conformations, stabilities, and charge distributions in monosubstituted benzenes

Hehre, Warren J., Radom, Leo, Pople, John A.

Journal:

Journal of the American Chemical Society

Year:

1972

Language:

english

File:

PDF, 1001 KB

english, 1972

49

Ab initio molecular orbital theory

Hehre, Warren J.

Journal:

Accounts of Chemical Research

Year:

1976

Language:

english

File:

PDF, 1.03 MB

english, 1976

50

Molecular orbital theory of the electronic structure of organic compounds. XVII. Internal rotation in 1,2-disubstituted ethanes

Radom, Leo., Lathan, William A., Hehre, Warren J., Pople, John A.

Journal:

Journal of the American Chemical Society

Year:

1973

Language:

english

File:

PDF, 656 KB

english, 1973