FRONTIER MOLECULAR ORBITALS OF COMMON MOLECULES AND FRAGMENTS


All web pages were generated using WEBMO and the calculations were carried out using GAUSSIAN suite of programs.
This page connects you to the pages with frontier molecular orbitals of several small molecules and ligands interacting with metals through non-carbon donor atoms!
Some of the most useful molecular fragments repeatedly encountered in organometallic chemistry are also included.
The ligands are organized in several pages and each page gives you some of the basic properties calculated
such as their molecular geometry, molecular orbitals and their heats of formation. 

To return to the main table of ligands click here

To return to complexes click here.

GROUP:Supporting Ligands MOLECULE GEOMETRY MOLECULAR ORBITALS VIBRATIONS






Phosphorus Ligands


 Trimethyl Phosphorus
Trimethyl Phosphorus

Phosphine (PH3)
Phosphine (PH3)

Trifluorophosphine (PF3)
Trifluorophosphine (PF3) Trifluorophosphine PF3



Hydrogen atom
Hydrogen atom


Hydrogen Based Molecules

 Hydride
Hydride

Hydrogen Cation
Proton

Dihydrogen
Dihydrogen


Trihydrogen cation Triangular
 [H3]+ [H3]+

Trihydrogen anion Linear
 [H3]- [H3]-


Helium Based Molecules


 Helium atom
He

Helium cation
He+

Helium-hydrogen cation
[HeH]+ [HeH]+
Helium dimer
 Unoptimized Dimer
 		He_He
 Energy



Boron Based Molecules





Diborane
B2H6 B2H6

H2 fragment
H2  from B2H6


Diborane -H2
B2H4 B2H4 Not optimised



BH2 plus bent! BH2 plus linear

Borohydride anion
BH4 minus BH4 minus


Nirogen Based Molecules
 NO plus
NO plus


NO minus
NO minus


Dinitrogen
Dinitrogen



Miscellaneous
 Water
H2O H2O

Chloroform
CH3Cl CH3Cl

Formaldehyde
CH2O CH2O