An ab initio and MNDO-d SCF-MO Computational Study of Stereoelectronic Control in Extrusion Reactions of R₂I-F Iodine (III) Intermediates.

Michael A. Carroll, Sonsoles Martin-Santamaria, Victor W. Pike, Henry S. Rzepa* and David A. Widdowson

Department of Chemistry, Imperial College of Science, Technology and Medicine, London, SW7 2AY, UK; Chemistry and Engineering Group, MRC Cyclotron Unit, Imperial College School of Medicine, Hammersmith Hospital, Ducane Road, London, W12 0HS UK.

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Using Chem3D plugin, select an atom by mouse clicking on it. To measure a distance, move the cursor to the second atom, and the distance will be displayed on the screen. To measure an angle, select the first atom, and then by holding the shift key down, the second. Move the cursor to the third atom to display the angle on the screen.
Using Chime 2.0. From the pull down menu that appears when the mouse button is held down over the molecule (Mac) or the right hand mouse button is selected (Windows), go to Select/Mouse Click Action/distance or angle. Release the menu and click at the position of two (three) atoms. The value of the bond length or angle is displayed in the information box at the bottom of the browser.

Animations and Saving coordinates

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This supplemental data (c) H. S. Rzepa and S. Martin-Santamaria, 1999.

Part 1. Coordinates derived from Crystal Structures

Original sources for these coordinates are indicated in the body of the article.

Structures of R₂I-X Systems (X=Cl...I)

Structures of R₂I-O Systems (X=Cl...I)

Structures of R₂Br and R₂Cl Systems

Structures of RIZ₂ Systems

Structures of R₂W-X Systems (W=B...Tl, X=F...I)

Part 2. Coordinates derived from Quantum Mechanically optimised Geometries

Table 1. Energies, Hartree (activation barriers, kcal mol-1) and transition normal mode (cm-1) for the stationary point structures R=RÍ=H.

Table 2. Energies, (activation barriers, kcal mol-1) and transition wavenumber (cm-1) for stationary point structures (RHF/3-21G(d)/Hartree, B3LYP/3-21G(d)/Hartree, MNDOD/kcal mol-1).

Table 3. Energies (activation barriers, kcal mol-1) and first normal mode (cm-1) for the stationary point structures (RHF/3-21G(d)/Hartree, B3LYP/3-21G(d)/Hartree, MNDOD/kcal mol-1).

Table 5. Energies (dimerisation/activation) and first normal mode (cm-1) for stationary point structures (RHF/3-21G(d)/Hartree, B3LYP/3-21G(d)/Hartree, B3LYP/DZVP/Hartree, MNDOD/kcal mol-1).