Density Functional Theory calculations for manuscript "I 2 BODIPY as a new photoswitchable spin label for orientation-resolved light-induced pulsed EPR dipolar spectroscopy exploiting magnetophotoselection effects"

• Main Authors: Arnau Bertran, Daniele Panariti, Susanna Ciuti, Ciaran Rogers, Haiqing Wang, Jianzhang Zhao, Christiane R. Timmel, Marina Gobbo, Antonio Barbon, Marilena Di Valentin, Alice Bowen
• Format: Dataset
• Language: unknown
• Published: 2024
• Subjects: Physical chemistry not elsewhere classified; Electron Spin Resonance (ESR) spectroscopy; electron paramagnetic resonance (EPR) spectroscopy; orientation selective Pulse Dipolar Spectroscopy (os-PDS); distance measurement; triplet state; spin label; Orca
• Online Access: https://doi.org/10.48420/25343398.v1; https://figshare.com/articles/dataset/Density_Functional_Theory_calculations_for_manuscript_I_sub_2_sub_BODIPY_as_a_new_photoswitchable_spin_label_for_orientation-resolved_light-induced_pulsed_EPR_dipolar_spectroscopy_exploiting_magnetophotoselection_effects_/25343398

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.