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.
How to make use of this Supplemental Information
The 3D molecular coordinates embedded within this supplemental data are best viewed using a browser plugin such as Chime (Version 2.0)
(http://www.mdli.com/) or Chem3D Std or Net Plugin (http://www.camsoft.com/).
To measure bond length or angles, proceed as follows:
- 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
To diaplay the form of a calculated normal vibrational mode corresponding to the reaction coordinate,
select Animation from the pull down menu (Chime only).
Any set of coordinates can be saved onto your local disk for loading into other modelling programs.
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).