1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Insights into mechanistic photochemistry of urea
Rent:
Rent this article for
USD
10.1063/1.3397067
/content/aip/journal/jcp/132/19/10.1063/1.3397067
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/19/10.1063/1.3397067

Figures

Image of FIG. 1.
FIG. 1.

The conformers optimized by the CCSD, MP2, and B3LYP methods with the labeled atoms (1: carbon; 2: oxygen; 3 and 4: nitrogen; 5–8: hydrogen).

Image of FIG. 2.
FIG. 2.

Schematic active space used in the transition energy calculations with the method.

Image of FIG. 3.
FIG. 3.

Equilibrium structures, transition states, and minimum-energy crossing point in/between the and states, and the relevant intermediates and products in the state for the deamination and dehydration reactions of molecule.

Image of FIG. 4.
FIG. 4.

The potential energy profiles of the C1–N4 bond fission in the , , and states with the single-point energies calculated with the method. Unit for energy is kcal/mol.

Image of FIG. 5.
FIG. 5.

The schematic potential energy profiles for the deamination and dehydration reactions with the single-point energies calculated with the method. Unit is kcal/mol for energy.

Tables

Generic image for table
Table I.

Relative potential energies (unit: kcal/mol) of the conformers with/without the ZPE corrections.

Generic image for table
Table II.

Transition energies (unit: kcal/mol) of in the Franck–Condon region based on the different conformers.

Generic image for table
Table III.

Geometrical parameters of the optimized structures with the different methods.

Loading

Article metrics loading...

/content/aip/journal/jcp/132/19/10.1063/1.3397067
2010-05-19
2014-04-21
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Insights into mechanistic photochemistry of urea
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/19/10.1063/1.3397067
10.1063/1.3397067
SEARCH_EXPAND_ITEM