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"

  • Arnau Bertran (Creator)
  • Daniele Panariti (Creator)
  • Susanna Ciuti (Creator)
  • Ciaran J. Rogers (Creator)
  • Haiqing Wang (Creator)
  • Jianzhang Zhao (Creator)
  • Christiane R Timmel (Creator)
  • Marina Gobbo (Creator)
  • Antonio Barbon (Creator)
  • Marilena Di Valentin (Creator)
  • Alice Bowen (Creator)

Dataset

Description

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.
Date made available1 Nov 2024
PublisherUniversity of Manchester Figshare

Keywords

  • electron spin resonance (ESR) spectroscopy
  • electron paramagnetic resonance (EPR) spectroscopy
  • orientation selective Pulse Dipolar Spectroscopy (os-PDS)
  • distance measurement
  • triplet state
  • spin label

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