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"
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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.
本数据集包含论文《I2BODIPY作为一种新型可光开关自旋标记物，用于利用磁光选择效应的取向分辨光诱导脉冲电子顺磁共振（EPR, Electron Paramagnetic Resonance）偶极光谱》中提及的分子[1]的密度泛函理论（DFT, Density Functional Theory）计算相关输出文件与分析脚本。 绝对能量极小结构 - absolute_minimum_optimised.pdb：能量极小化结构的坐标文件 - absolute_minimum_rotate_pdb_gframe.m：用于将分子结构旋转至氮氧自由基g框架的MATLAB脚本 - absolute_minimum_Pvector.m、absolute_minimum_Pvector.txt：用于生成ReLaserIMD模拟输入所需结构参数的脚本，以及对应的参数文件 次级能量极小结构 - second_minimum_optimised.pdb：能量极小化结构的坐标文件 - second_minimum_rotate_pdb_gframe.m：用于将分子结构旋转至氮氧自由基g框架的MATLAB脚本 - second_minimum_Pvector.m、second_minimum_Pvector.txt：用于生成ReLaserIMD模拟输入所需结构参数的脚本，以及对应的参数文件 自旋密度 > I2BODIPY：I2BODIPY三重态优化与自旋密度计算的Orca输出文件 电子顺磁共振参数 > I2BODIPY：I2BODIPY三重态零场分裂（ZFS, Zero-Field Splitting）张量与g张量计算的Orca输出文件 > TOAC：TOAC自由基g张量与超精细耦合（HFC, Hyperfine Coupling）张量计算的Orca输出文件
