COMmon Fragments in ORorganometallic chemistry and their molecular orbiTals (COMFORT)


This page connects you to the pages with frontier molecular orbitals of several small molecules and ligands.

Some of the most useful molecular fragments repeatedly encountered in organometallic chemistry are also included.

The links to ligands are organized in several pages and each page gives you a group of ligands or a family of fragments derived from a parent organometallic complex.

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

The ligands are organized by the number of carbons that are attached to the metal in a complex.


Eta-2 complexes are grouped under 2_CARBON_LIGANDS while Eta-3 allylic ligands are grouped under 3_CARBON-LIGANDS

FAMILY

EXAMPLES

SUPPORTING LIGANDS
NO
PR3



1_CARBON_LIGANDS
CO



2_CARBON_LIGANDS ETHYLENE



3_CARBON_LIGANDS ALLYL LIGANDS



4_CARBON_LIGANDS BUTADIENE



5_CARBON_LIGANDS CYCLOPENTADIENYL ANION



6_CARBON_LIGANDS ARENES




7_CARBON_LIGANDS CYCLOHEPTATRIENYL CATION




8_CARBON_LIGANDS CYCLO-OCTATETRAENE















METAL FRAGMENTS OF KEY POLYHEDRA

EXAMPLES





OCTAHEDRA Cr(CO)6



SQUARE PYRAMID
Mn(CO)5



TRIGONAL BIPYRAMID Fe(CO)5



SQUARE PLANAR
[PtCl4]2-



TETRAHEDRA Ni(CO)4



METALLOCENES-3C Bis(ALLYL)_Nickel [(ALLYL)Ni]+


METALLOCENES-4C
CBDFe(CO)3


METALLOCENES-5C FERROCENE [Fe(Cp)]+ Fe(Cp)Me(PMe3) BENT Ti(Cp)2
METALLOCENES-6C (BisBenzene)Chromium