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1

How Alkyl Halide Structure Affects E2 and S N 2 Reaction Barriers: E2 Reactions Are as Sensitive as S N 2 Reactions

Rablen, Paul R., McLarney, Brett D., Karlow, Brandon J., Schneider, Jean E.

Journal:

Journal of Organic Chemistry

Year:

2014

Language:

english

File:

PDF, 2.46 MB

english, 2014

2

Computational assessment of thioether isosteres

Barrows, Robert D., Blacklock, Kristin M., Rablen, Paul R., Khare, Sagar D., Knapp, Spencer

Journal:

Journal of Molecular Graphics and Modelling

Year:

2018

Language:

english

File:

PDF, 3.84 MB

english, 2018

3

How the arrangement of alkyl substituents affects the stability of delocalized carbocations

Rablen, Paul R., Perry-Freer, Nathalie Abigail

Journal:

Journal of Organic Chemistry

Year:

2018

Language:

english

File:

PDF, 669 KB

english, 2018

4

On the Origin of Conformational Kinetic Isotope Effects

Prof. Daniel J. O'Leary, Prof. Paul R. Rablen, Prof. Matthew P. Meyer

Journal:

Angewandte Chemie

Year:

2011

Language:

english

File:

PDF, 392 KB

english, 2011

5

On the Origin of Conformational Kinetic Isotope Effects

Prof. Daniel J. O'Leary, Prof. Paul R. Rablen, Prof. Matthew P. Meyer

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 381 KB

english, 2011

6

Directed Ring-Opening of 1,5-Dioxaspiro[3.2]hexanes: Selective Formation of 2,2-Disubstituted Oxetanes.

Rosa Taboada, Grace G. Ordonio, Albert J. Ndakala, Amy R. Howell, Paul R. Rablen

Journal:

Year:

2003

File:

PDF, 91 KB

2003

7

Comparison of atomic charges derived via different procedures

Kenneth B. Wiberg, Paul R. Rablen

Journal:

Journal of Computational Chemistry

Year:

1993

Language:

english

File:

PDF, 1.33 MB

english, 1993

8

GlcNAc-Thiazoline conformations

Spencer Knapp, David Fash, Mohannad Abdo, Thomas J. Emge, Paul R. Rablen

Journal:

Bioorganic & Medicinal Chemistry

Year:

2009

Language:

english

File:

PDF, 433 KB

english, 2009

9

OGA inhibition by GlcNAc-selenazoline

Eun Ju Kim, Dona C. Love, Etzer Darout, Mohannad Abdo, Brian Rempel, Stephen G. Withers, Paul R. Rablen, John A. Hanover, Spencer Knapp

Journal:

Bioorganic & Medicinal Chemistry

Year:

2010

Language:

english

File:

PDF, 951 KB

english, 2010

10

Internal hydrogen bonding in gaseous 3-aminoacrolein: an electron-diffraction investigation augmented by ab initio calculations of its molecular structure and conformational composition

Alan D. Richardson, Kenneth Hedberg, Kenneth B. Wiberg, Paul R. Rablen

Journal:

Journal of Molecular Structure

Year:

1998

Language:

english

File:

PDF, 814 KB

english, 1998

11

Amides. 3. Experimental and Theoretical Studies of the Effect of the Medium on the Rotational Barriers for N,N-Dimethylformamide and N,N-Dimethylacetamide

Wiberg, Kenneth B., Rablen, Paul R., Rush, Daniel J., Keith, Todd A.

Journal:

Journal of the American Chemical Society

Year:

1995

Language:

english

File:

PDF, 1.64 MB

english, 1995

12

Are the Enolates of Amides and Esters Stabilized by Electrostatics?

Rablen, Paul R., Bentrup, Keith H.

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 82 KB

english, 2003

13

Simultaneous and Stereoselective Formation of Planar and Axial Chiralities in Enantiopure Sulfinyl Iron Diene Complexes

Paley, Robert S., Liu, Jane M., Lichtenstein, Bruce R., Knoedler, Vanessa L., Sanan, Toby T., Adams, Drew J., Fernández, Jorge, Rablen, Paul R.

Journal:

Organic Letters

Year:

2003

Language:

english

File:

PDF, 117 KB

english, 2003

14

Optimized End-Stacking Provides Specificity of N -Methyl Mesoporphyrin IX for Human Telomeric G-Quadruplex DNA

Nicoludis, John M., Miller, Stephen T., Jeffrey, Philip D., Barrett, Steven P., Rablen, Paul R., Lawton, Thomas J., Yatsunyk, Liliya A.

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 8.87 MB

english, 2012

15

Addition of Catecholborane to a Ruthenium-Alkyl: Evidence for .sigma.-Bond Metathesis with a Low-Valent, Late Transition Metal

Hartwig, John F., Bhandari, Sonali, Rablen, Paul R.

Journal:

Journal of the American Chemical Society

Year:

1994

Language:

english

File:

PDF, 868 KB

english, 1994

16

A Comparison of Density Functional Methods for the Estimation of Proton Chemical Shifts with Chemical Accuracy

Rablen, Paul R., Pearlman, Shoshannah A., Finkbiner, John

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 107 KB

english, 1999

17

Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets

Jain, Rupal, Bally, Thomas, Rablen, Paul R.

Journal:

Journal of Organic Chemistry

Year:

2009

Language:

english

File:

PDF, 603 KB

english, 2009

18

Quantum-Chemical Simulation of 1 H NMR Spectra. 2.† Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules

Bally, Thomas, Rablen, Paul R.

Journal:

Journal of Organic Chemistry

Year:

2011

Language:

english

File:

PDF, 2.71 MB

english, 2011

19

Ab Initio Study of Hydrogen-Bonded Complexes of Small Organic Molecules with Water

Rablen, Paul R., Lockman, Jeffrey W., Jorgensen, William L.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 212 KB

english, 1998

20

Why Does Thioformamide Have a Larger Rotational Barrier Than Formamide?

Wiberg, Kenneth B., Rablen, Paul R.

Journal:

Journal of the American Chemical Society

Year:

1995

Language:

english

File:

PDF, 1.05 MB

english, 1995

21

Models of F·H Contacts Relevant to the Binding of Fluoroaromatic Inhibitors to Carbonic Anhydrase II

DerHovanessian, Ariss, Doyon, Jeffrey B., Jain, Ahamindra, Rablen, Paul R., Sapse, Anne-Marie

Journal:

Organic Letters

Year:

1999

Language:

english

File:

PDF, 72 KB

english, 1999

22

Substituent Effects. 7. Phenyl Derivatives. When Is a Fluorine a π-Donor?

Wiberg, Kenneth B., Rablen, Paul R.

Journal:

Journal of Organic Chemistry

Year:

1998

Language:

english

File:

PDF, 252 KB

english, 1998

23

Experimental and Theoretical Study of the 2-Alkoxyethylidene Rearrangement

Graves, Kimberly S., Thamattoor, Dasan M., Rablen, Paul R.

Journal:

Journal of Organic Chemistry

Year:

2011

Language:

english

File:

PDF, 1.47 MB

english, 2011

24

Is the Acetate Anion Stabilized by Resonance or Electrostatics? A Systematic Structural Comparison

Rablen, Paul R.

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 372 KB

english, 2000

25

Spontaneous transfer of chirality in an atropisomerically enriched two-axis system

Barrett, Kimberly T., Metrano, Anthony J., Rablen, Paul R., Miller, Scott J.

Journal:

Year:

2014

Language:

english

File:

PDF, 855 KB

english, 2014

26

Access to Oxetane-Containing psico -Nucleosides from 2-Methyleneoxetanes: A Role for Neighboring Group Participation?

Liang, Yanke, Hnatiuk, Nathan, Rowley, John M., Whiting, Bryan T., Coates, Geoffrey W., Rablen, Paul R., Morton, Martha, Howell, Amy R.

Journal:

Journal of Organic Chemistry

Year:

2011

Language:

english

File:

PDF, 702 KB

english, 2011

27

Large Effect on Borane Bond Dissociation Energies Resulting from Coordination by Lewis Bases

Rablen, Paul R.

Journal:

Journal of the American Chemical Society

Year:

1997

Language:

english

File:

PDF, 440 KB

english, 1997

28

N -Methylimidazole Promotes the Reaction of Homophthalic Anhydride with Imines

Liu, Jian, Wang, Zheng, Levin, Aaron, Emge, Thomas J., Rablen, Paul R., Floyd, David M., Knapp, Spencer

Journal:

Journal of Organic Chemistry

Year:

2014

Language:

english

File:

PDF, 1.04 MB

english, 2014

29

Directed Ring-Opening of 1,5-Dioxaspiro[3.2]hexanes: Selective Formation of 2,2-Disubstituted Oxetanes

Taboada, Rosa, Ordonio, Grace G., Ndakala, Albert J., Howell, Amy R., Rablen, Paul R.

Journal:

Journal of Organic Chemistry

Year:

2003

Language:

english

File:

PDF, 254 KB

english, 2003

30

Computational Investigation of the Mechanism of Addition of Singlet Carbenes to Bicyclobutanes

Rablen, Paul R., Paiz, Adam A., Thuronyi, Benjamin W., Jones, Maitland

Journal:

Journal of Organic Chemistry

Year:

2009

Language:

english

File:

PDF, 1.03 MB

english, 2009

31

Why Doesn't all-trans -1,2,3,4,5,6-Hexaspiro(THF)cyclohexane Complex Metal Ions?

Rablen, Paul R., Paquette, Leo A., Borden, Weston Thatcher

Journal:

Journal of Organic Chemistry

Year:

2001

Language:

english

File:

PDF, 22 KB

english, 2001

32

Ab Initio and Density Functional Calculations of 19 F NMR Chemical Shifts for Models of Carbonic Anhydrase Inhibitors

DerHovanessian, Ariss, Rablen, Paul R., Jain, Ahamindra

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 87 KB

english, 2000

33

First Transition Metal-Boryl Bond Energy and Quantitation of Large Differences in Sequential Bond Dissociation Energies of Boranes

Rablen, Paul R., Hartwig, John F., Nolan, Steven P.

Journal:

Journal of the American Chemical Society

Year:

1994

Language:

english

File:

PDF, 308 KB

english, 1994

34

C−O and C−S Bonds: Stability, Bond Dissociation Energies, and Resonance Stabilization

Hadad, Christopher M., Rablen, Paul R., Wiberg, Kenneth B.

Journal:

Journal of Organic Chemistry

Year:

1998

Language:

english

File:

PDF, 332 KB

english, 1998

35

Solvent Effects on the Barrier to C−N Bond Rotation in N , N -Dimethylaminoacrylonitrile

Rablen, Paul R., Miller, Deborah A., Bullock, Valerie R., Hutchinson, Peter H., Gorman, Jessica A.

Journal:

Journal of the American Chemical Society

Year:

1999

Language:

english

File:

PDF, 115 KB

english, 1999

36

Importance of Polarization for Dipolar Solutes in Low-Dielectric Media: 1,2-Dichloroethane and Water in Cyclohexane

Jorgensen, William L., McDonald, Nora A., Selmi, Massimo, Rablen, Paul R.

Journal:

Journal of the American Chemical Society

Year:

1995

Language:

english

File:

PDF, 299 KB

english, 1995

37

Cyclic ketals of 9-fluorenone: Advanced organic laboratory exercise in synthesis and stereochemical analysis using 13C NMR

Rablen, Paul R., Deuber, Mark A., Lim, Ai Ching, Dickson, Robert M., Wintner, Claude E.

Journal:

Journal of Chemical Education

Year:

1991

Language:

english

File:

PDF, 1.50 MB

english, 1991

38

Substituent effects. 4. Nature of substituent effects at carbonyl groups

Wiberg, Kenneth B., Hadad, Christopher M., Rablen, Paul R., Cioslowski, Jerzy

Journal:

Journal of the American Chemical Society

Year:

1992

Language:

english

File:

PDF, 1.22 MB

english, 1992

39

Dichlorocarbene Addition to Cyclopropenes: A Computational Study

Merrer, Dina C., Rablen, Paul R.

Journal:

Journal of Organic Chemistry

Year:

2005

Language:

english

File:

PDF, 283 KB

english, 2005

40

Resonance interactions in acyclic systems. 5. Structures, charge distributions, and energies of some heterobutadiene rotamers

Wiberg, Kenneth B., Rablen, Paul R., Marquez, Manuel

Journal:

Journal of the American Chemical Society

Year:

1992

Language:

english

File:

PDF, 1.60 MB

english, 1992

41

Accurate Borane Sequential Bond Dissociation Energies by High-Level ab Initio Computational Methods

Rablen, Paul R., Hartwig, John F.

Journal:

Journal of the American Chemical Society

Year:

1996

Language:

english

File:

PDF, 196 KB

english, 1996

42

Computational Modeling of a Stereoselective Epoxidation: Reaction of Carene with Peroxyformic Acid

Koskowich, Stephanie M., Johnson, Winslow C., Paley, Robert S., Rablen, Paul R.

Journal:

Journal of Organic Chemistry

Year:

2008

Language:

english

File:

PDF, 258 KB

english, 2008

43

Computational Analysis of the Solvent Effect on the Barrier to Rotation about the Conjugated C−N Bond in Methyl N , N -Dimethylcarbamate

Rablen, Paul R.

Journal:

Journal of Organic Chemistry

Year:

2000

Language:

english

File:

PDF, 119 KB

english, 2000

44

Solvent Effects on the Barrier to C−N Bond Rotation in N , N -Dimethylaminoacrylonitrile: Modeling by Reaction Field Theory and by Monte Carlo Simulations

Rablen, Paul R., Pearlman, Shoshannah A., Miller, Deborah A.

Journal:

Journal of the American Chemical Society

Year:

1999

Language:

english

File:

PDF, 114 KB

english, 1999

45

Diastereoselective Spiroketalization: Stereocontrol Using An Iron(0) Tricarbonyl Diene Complex

Paley, Robert S., Laupheimer, Madeleine C., Erskine, Nathaniel A. K., Rablen, Paul R., Pike, Robert D., Jones, James S.

Journal:

Organic Letters

Year:

2011

Language:

english

File:

PDF, 407 KB

english, 2011

46

Substituent effects. 5. Vinyl and ethynyl derivatives. An examination of the interaction of amino and hydroxy groups with carbon-carbon double and triple bonds

Wiberg, Kenneth B., Rablen, Paul R.

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 983 KB

english, 1993

47

Butadiene. 2. Examination of the energetic preference for coplanarity of double bonds. Comparison of butadiene, acrolein, and vinylamine

Wiberg, Kenneth B., Rosenberg, Robert E., Rablen, Paul R.

Journal:

Journal of the American Chemical Society

Year:

1991

Language:

english

File:

PDF, 1.03 MB

english, 1991

48

Why Doesn't all - trans -1,2,3,4,5,6-Hexaspiro(THF)cyclohexane Complex Metal Ions?

Rablen, Paul R., Paquette, Leo A., Borden, Weston Thatcher

Journal:

Journal of Organic Chemistry

Year:

2000

Language:

english

File:

PDF, 181 KB

english, 2000

49

Origin of the stability of carbon tetrafluoride: negative hyperconjugation reexamined

Wiberg, Kenneth B., Rablen, Paul R.

Journal:

Journal of the American Chemical Society

Year:

1993

Language:

english

File:

PDF, 1.56 MB

english, 1993

50

Is hyperconjugation responsible for the “gauche effect” in 1-fluoropropane and other 2-substituted-1-fluoroethanes? †

Rablen, Paul R., Hoffmann, Reinhard W., Hrovat, David A., Borden, Weston Thatcher

Journal:

Journal of the Chemical Society Perkin Transactions 2

Year:

1999

Language:

english

File:

PDF, 185 KB

english, 1999