ChemInform Abstract: Stereodynamics of 1,3,5-Trialkyl-1,3,5-triazacyclohexanes: 1H and 13C Dynamic NMR Studies. Solvent Effects. Ab initio and Molecular Mechanics Calculations.

Stereodynamics of 1,3,5-Trialkyl-1,3,5-triazacyclohexanes: 1H and13C Dynamic NMR Studies. Solvent Effects. Ab Initio and Molecular Mechanics Calculations

Journal of the American Chemical Society ◽

10.1021/ja990760d ◽

2000 ◽

Vol 122 (2) ◽

pp. 308-323 ◽

Cited By ~ 19

Author(s):

John G. Jewett ◽

James J. Breeyear ◽

Jay H. Brown ◽

C. Hackett Bushweller

Keyword(s):

Ab Initio ◽

Molecular Mechanics ◽

Solvent Effects ◽

Dynamic Nmr ◽

Nmr Studies ◽

Stereodynamics ofN-Isopropyl-N-methylpropargylamine. Dynamic NMR Studies. Molecular Mechanics Calculations

The Journal of Organic Chemistry ◽

10.1021/jo001389b ◽

2001 ◽

Vol 66 (3) ◽

pp. 903-909 ◽

Cited By ~ 3

Author(s):

Jay H. Brown ◽

C. Hackett Bushweller

Keyword(s):

Molecular Mechanics ◽

Dynamic Nmr ◽

Nmr Studies ◽

Stereodynamics of isopropyldimethylamine. Carbon-13(proton) and proton dynamic NMR studies. Molecular mechanics calculations

Journal of the American Chemical Society ◽

10.1021/ja00047a025 ◽

1992 ◽

Vol 114 (21) ◽

pp. 8153-8158 ◽

Cited By ~ 8

Author(s):

Jay H. Brown ◽

C. Hackett Bushweller

Keyword(s):

Molecular Mechanics ◽

Dynamic Nmr ◽

Nmr Studies ◽

Eclipsed Conformation of the Exocyclic N−CH2Bond inN-Neopentylpiperidines and the Stereodynamic Consequences As Studied by Dynamic NMR Spectroscopy and Molecular Mechanics Calculations

The Journal of Organic Chemistry ◽

10.1021/jo984986v ◽

1998 ◽

Vol 63 (19) ◽

pp. 6760-6760

Author(s):

J. Edgar Anderson ◽

Anthony I. Ijeh ◽

Christine Storch ◽

Daniele Casarini ◽

Lodovico Lunazzi

Keyword(s):

Nmr Spectroscopy ◽

Molecular Mechanics ◽

Dynamic Nmr ◽

Dynamic Nmr Spectroscopy

Hybrid ab Initio Quantum Mechanics/Molecular Mechanics Calculations of Free Energy Surfaces for Enzymatic Reactions: The Nucleophilic Attack in Subtilisin

The Journal of Physical Chemistry B ◽

10.1021/jp973480y ◽

1998 ◽

Vol 102 (12) ◽

pp. 2293-2301 ◽

Cited By ~ 115

Author(s):

J. Bentzien ◽

R. P. Muller ◽

J. Florián ◽

A. Warshel

Keyword(s):

Free Energy ◽

Quantum Mechanics ◽

Ab Initio ◽

Molecular Mechanics ◽

Nucleophilic Attack ◽

Enzymatic Reactions ◽

Energy Surfaces

Conformation of Acetate Derivatives of Sugars and Other Cyclic Alcohols. Crystal Structures, NMR Studies, and Molecular Mechanics Calculations of Acetates. When Is the Exocyclic C−O Bond Eclipsed?†

The Journal of Organic Chemistry ◽

10.1021/jo048295c ◽

2005 ◽

Vol 70 (7) ◽

pp. 2486-2493 ◽

Cited By ~ 10

Author(s):

Jorge González-Outeiriño ◽

Rima Nasser ◽

J. Edgar Anderson

Keyword(s):

Molecular Mechanics ◽

Crystal Structures ◽

Nmr Studies ◽

Derivatives Of ◽

Cyclic Alcohols

ChemInform Abstract: Dynamic Stereochemistry of Molecular Gears, 9-Benzyltriptycene (Ia) and 9-Phenoxytriptycene (Ib), Studied by 13C Dynamic NMR Spectroscopy and Molecular Mechanics Calculations.

ChemInform ◽

10.1002/chin.199036043 ◽

1990 ◽

Vol 21 (36) ◽

Author(s):

G. YAMAMOTO

Keyword(s):

Nmr Spectroscopy ◽

Molecular Mechanics ◽

Dynamic Nmr ◽

Dynamic Nmr Spectroscopy ◽

Dynamic Stereochemistry

Stereodynamics of sterically crowded metal-phosphine complexes: trans-[(tert-Bu)2P(iso-Pr)]2MCl2 [M = platinum(II) and palladium(II)]: one-dimensional dynamic and two-dimensional chemical exchange NMR studies, x-ray crystallographic studies, molecular conformation trapping, and molecular mechanics calculations

The Journal of Physical Chemistry ◽

10.1021/j100201a018 ◽

1992 ◽

Vol 96 (22) ◽

pp. 8765-8777 ◽

Cited By ~ 9

Author(s):

Christine M. DiMeglio ◽

Kazi J. Ahmed ◽

Linda A. Luck ◽

Eugen E. Weltin ◽

Arnold L. Rheingold ◽

...

Keyword(s):

Molecular Mechanics ◽

Molecular Conformation ◽

Chemical Exchange ◽

Two Dimensional ◽

Nmr Studies ◽

One Dimensional ◽

X Ray ◽

Phosphine Complexes

Developing ab initio quality force fields from condensed phase quantum-mechanics/molecular-mechanics calculations through the adaptive force matching method

The Journal of Chemical Physics ◽

10.1063/1.2965882 ◽

2008 ◽

Vol 129 (6) ◽

pp. 064108 ◽

Cited By ~ 86

Author(s):

Omololu Akin-Ojo ◽

Yang Song ◽

Feng Wang

Keyword(s):

Quantum Mechanics ◽

Ab Initio ◽

Molecular Mechanics ◽

Condensed Phase ◽

Force Fields ◽

Matching Method ◽

Force Matching

1,1,1,3,3,3-Hexabromotrisilane: structure and conformation determined by gas-phase electron diffraction, ab initio molecular orbital and molecular mechanics calculations, and vibrational spectroscopy

Journal of Molecular Structure ◽

10.1016/0022-2860(95)09025-8 ◽

1995 ◽

Vol 372 (2-3) ◽

pp. 161-172 ◽

Cited By ~ 3

Author(s):

Tore H. Johansen ◽

Kolbjørn Hagen ◽

Reidar Stølevik ◽

Margot Ernst ◽

Karl Hassler

Keyword(s):

Electron Diffraction ◽

Ab Initio ◽

Molecular Mechanics ◽

Gas Phase ◽

Molecular Orbital ◽

Vibrational Spectroscopy ◽

Gas Phase Electron Diffraction