A Molecular Mechanics Model of Ligand Effects. 6. Binding of Group 16 Donor Ligands to Cr(CO)5: ER Values for Alcohols, Ethers, and Thioethers

Inorganic Chemistry ◽

10.1021/ic00102a037 ◽

1994 ◽

Vol 33 (24) ◽

pp. 5591-5594 ◽

Author(s):

Moon-Gun Choi ◽

David White ◽

Theodore L. Brown

Keyword(s):

Molecular Mechanics ◽

Donor Ligands ◽

Ligand Effects ◽

Mechanics Model ◽

Molecular Mechanics Model ◽

Download Full-text

Molecular Mechanics Model of Ligand Effects 7. Binding of .eta.2 Ligands to Cr(CO)5 and CpRh(CO): ER Values for Olefins

Inorganic Chemistry ◽

10.1021/ic00114a034 ◽

1995 ◽

Vol 34 (10) ◽

pp. 2718-2724 ◽

Author(s):

David P. White ◽

Theodore L. Brown

Keyword(s):

Molecular Mechanics ◽

Ligand Effects ◽

Mechanics Model ◽

Molecular Mechanics Model

Download Full-text

A molecular mechanics model of ligand effects. 2. Binding of phosphines to pentacarbonylchromium

Inorganic Chemistry ◽

10.1021/ic00028a030 ◽

1992 ◽

Vol 31 (2) ◽

pp. 289-294 ◽

Author(s):

Kevin J. Lee ◽

Theodore L. Brown

Keyword(s):

Molecular Mechanics ◽

Ligand Effects ◽

Mechanics Model ◽

Molecular Mechanics Model

Download Full-text

A molecular mechanics model of ligand effects. 3. A new measure of ligand steric effects

Inorganic Chemistry ◽

10.1021/ic00033a029 ◽

1992 ◽

Vol 31 (7) ◽

pp. 1286-1294 ◽

Author(s):

Theodore L. Brown

Keyword(s):

Molecular Mechanics ◽

Steric Effects ◽

Ligand Effects ◽

Mechanics Model ◽

Molecular Mechanics Model

Download Full-text

A molecular mechanics model of ligand effects. 5. Ligand repulsive energy values for phosphines and phosphites bound to CpRh(CO) and the crystal structure of CpRh(CO)(PPh3)

Inorganic Chemistry ◽

10.1021/ic00076a030 ◽

1993 ◽

Vol 32 (24) ◽

pp. 5603-5610 ◽

Author(s):

Moon Gun Choi ◽

Theodore L. Brown

Keyword(s):

Crystal Structure ◽

Molecular Mechanics ◽

Ligand Effects ◽

Mechanics Model ◽

Repulsive Energy ◽

Molecular Mechanics Model

Download Full-text

A molecular mechanics model of ligand effects. 4. Binding of amines to chromium pentacarbonyl: ER values for amines

Inorganic Chemistry ◽

10.1021/ic00061a006 ◽

1993 ◽

Vol 32 (9) ◽

pp. 1548-1553 ◽

Author(s):

Moon Gun Choi ◽

Theodore L. Brown

Keyword(s):

Molecular Mechanics ◽

Ligand Effects ◽

Mechanics Model ◽

Molecular Mechanics Model

Download Full-text

A molecular mechanics model of ligand effects. 1. Binding of phosphites to pentacarbonylchromium

Inorganic Chemistry ◽

10.1021/ic00020a025 ◽

1991 ◽

Vol 30 (20) ◽

pp. 3907-3914 ◽

Author(s):

Mary L. Caffery ◽

Theodore L. Brown

Keyword(s):

Molecular Mechanics ◽

Ligand Effects ◽

Mechanics Model ◽

Molecular Mechanics Model

Download Full-text

ChemInform Abstract: A Molecular Mechanics Model of Ligand Effects. Part 1. Binding of Phosphites to Cr(CO)5.

10.1002/chin.199203063 ◽

2010 ◽

Vol 23 (3) ◽

pp. no-no

Author(s):

M. L. CAFFERY ◽

T. L. BROWN

Keyword(s):

Molecular Mechanics ◽

Ligand Effects ◽

Mechanics Model ◽

Molecular Mechanics Model

Download Full-text

Additions and Corrections - Transition-State Modeling in Acyclic Stereoselection. A Molecular Mechanics Model for the Kinetic Formation of Lithium Enolates

Journal of the American Chemical Society ◽

10.1021/ja00302a600 ◽

1985 ◽

Vol 107 (16) ◽

pp. 4804-4804

Author(s):

David Moreland ◽

William Dauben

Keyword(s):

Transition State ◽

Molecular Mechanics ◽

Mechanics Model ◽

Lithium Enolates ◽

Molecular Mechanics Model

Download Full-text

Coupled semiempirical molecular orbital and molecular mechanics model (QM/MM) for organic molecules in aqueous solution

Journal of Computational Chemistry ◽

10.1002/(sici)1096-987x(199709)18:12<1496::aid-jcc7>3.0.co;2-e ◽

1997 ◽

Vol 18 (12) ◽

pp. 1496-1512 ◽

Author(s):

Peter L. Cummins ◽

Jill E. Gready

Keyword(s):

Aqueous Solution ◽

Molecular Mechanics ◽

Molecular Orbital ◽

Organic Molecules ◽

Mechanics Model ◽

Molecular Mechanics Model ◽

Semiempirical Molecular Orbital

Download Full-text

THE DISCRETE SOLVENT REACTION FIELD MODEL: A QUANTUM MECHANICS/MOLECULAR MECHANICS MODEL FOR CALCULATING NONLINEAR OPTICAL PROPERTIES OF MOLECULES IN CONDENSED PHASE

Atoms, Molecules and Clusters in Electric Fields ◽

10.1142/9781860948862_0008 ◽

2006 ◽

pp. 283-325 ◽

Author(s):

Lasse Jensen ◽

Piet Th. van Duijnen

Keyword(s):

Optical Properties ◽

Quantum Mechanics ◽

Molecular Mechanics ◽

Condensed Phase ◽

Nonlinear Optical ◽

Field Model ◽

Nonlinear Optical Properties ◽

Reaction Field ◽

Mechanics Model ◽

Molecular Mechanics Model

Download Full-text