Density Functional Theory calculations for manuscript "I2BODIPY as a new photoswitchable spin label for orientation-resolved light-induced pulsed EPR dipolar spectroscopy exploiting magnetophotoselection effects"
Output files and analysis scripts for the DFT calculations for molecule [1] presented the in manuscript "I2BODIPY as a new photoswitchable spin label for orientation-resolved light-induced pulsed EPR dipolar spectroscopy exploiting magnetophotoselection effects".
Absolute_energy_minimum_structure
- absolute_minimum_optimised.pdb - Coordinate file for the energy-minimised structure.
- absolute_minimum_rotate_pdb_gframe.m - Script to rotate the molecular structure into the g-frame of the nitroxide radical.
- absolute_minimum_Pvector.m, absolute_minimum_Pvector.txt - Script to generate the structural parameters for the ReLaserIMD simulation input, and correspondig parameters.
Secondary_energy_minimum_structure
- second_minimum_optimised.pdb - Coordinate file for the energy-minimised structure.
- second_minimum_rotate_pdb_gframe.m - Script to rotate the molecular structure into the g-frame of the nitroxide radical.
- second_minimum_Pvector.m, second_minimum_Pvector.txt - Script to generate the structural parameters for the ReLaserIMD simulation input, and correspondig parameters.
Spin_densitiy
> I2BODIPY - Orca output files for the I2BODIPY triplet optimisation and spin density calculation.
EPR_parameters
> I2BODIPY - Orca output files for the I2BODIPY triplet ZFS-tensor and g-tensor calculation.
> TOAC - Orca output files for the TOAC radical g-tensor and HFC-tensor calculation.
