COMmon Fragments' Molecular ORbiTals

(COMFORT)

This page connects you to the pages with frontier molecular orbitals of several molecules, primarily organometallics, organometallic sandwich complexes and ligands.
Some of the most useful molecular fragments repeatedly encountered in organometallic chemistry, such as phosphines and hydrides are also included.
The links to these molecules are organized in 3 different pages reachable by CLICKING the images below.

Each page gives you a group of ligands, organometallic complexes based on the closest symmetric polyhedra they resemble or Sandwich complexes and  their fragments.

All web pages were generated using WEBMO and the calculations were carried out using GAUSSIAN suite of programs. 

Using these web pages effectively requires some tricks which are given here in the link: Short Video on COMFORT  (https://youtu.be/WZ3-eGsOiBs)

If you wish to receive a free PDF copy of the book that accompanies the website, send a mail to ashoka@iisc.ac.in with COMFORT as the Subject

ORBITALS OF COMMON LIGANDS AND THEIR ORBITALS ORBITALS OF ORGANOMETALLIC COMPLEXES AND FRAGMENTS ORBITALS OF SANDWICH COMPLEXES AND FRAGMENTS
The ligands are organized by the number of carbons that are attached to the metal in a complex. Ligands that form Eta-2 complexes are grouped under 2_CARBON_LIGANDS while Eta-3 allylic ligands are grouped under 3_CARBON-LIGANDS

The metal complexes are organized by the closest symmetrical polyhedron they approximate to.Thus Ni(CO)4 is listed as a tetrahedron and Cr(CO)6 an octahedron.
Sandwiches are classified by the largest number of carbons that bond to the metal.