Diazo...

Rainer Glaser*

Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri, 65211 (USA)


The free CHIME plugin is required for the display of the pdb files of the following structures.


Matrix 1. Acyclic & Cyclic - SINGLET
RHF/6-31G* RHF/6-311G** MP2/6-31G* MP2/6-311G**
Acyclic
Cyclic


Matrix 2. Acyclic & Cyclic - TRIPLET
UHF/6-31G* UHF/6-311G** MP2/6-31G* MP2/6-311G**
Acyclic
Cyclic


Matrix 3. Diazo Compound - SINGLET
RHF/6-31G* RHF/6-311G** MP2/6-31G* MP2/6-311G**
Diazo
Compound
In-Plane
Aggregate
Cyclic
Out-of-Plane
Aggregate
Cyclic
In-Plane
Aggregate
Acyclic
Out-of-Plane
Aggregate
Acyclic


Matrix 4. Diazo Compound - TRIPLET
UHF/6-31G* UHF/6-311G** MP2/6-31G* MP2/6-311G**
Diazo
Compound
In-Plane
Ring-Closed
Aggregate
Spiro
Diazo
Compound
Out-of-Plane
Ring-Closed
Aggregate
In-Plane
Ring-Opened
Aggregate
Out-of-Plane
Ring-Opened
Aggregate