Z:\Imaging (pdissn)\2-iodothiophene and 2-bromothiophene

Results from Bristol experiments on photodissociation of gas phase 2-bromo- and 2-iodothiophene.

The deposited data is in four directories, all of which will need to be read in tandem with the accompnaying publication and electronic supplementary information.

Data behind the SIMION outputs contains: the primary output data from Simion and analysis file(s).

2-bromothiophene and 2-iodothiophene contain: the raw data that form the measured images, experimental conditions for which are given in LABBOOK_2-Bromothiophene.docx and LABBOOK_JAN_FEBR_MARCH.docx. These images were recorded using the Labview interface and outputted in 2D matrix (with a .txt directive) form in which the number of events per pixel the rows and columns represent the number of events per pixel. These were then analysed using a Labview executable program developed by the University of Regensburg (described by Wenge et al., Phys. Chem. Chem. Phys., 2010, 12, 4644-4655).

Theoretical.zip Contains: (1) The spin-orbit resolved and spin orbit free CASPT2 calculations for 2-Iodothiophene and 2-Bromothiophene along the C-halogen and ring-opening coordinates are located in the 2-bromothiophene and 2-iodothiophene directories. (2) Spin-orbit free calculations along the ring-opening coordinate: The initial MP2 relaxed geometry along the ring-opening coordinates are in the 2-iodothiophene and 2-bromothiophene main directories under the filenames: MP2_ccpvdz_RO. (3) The various optimised ground state minima and transition states are located in 2-bromothiophene/fragments_larger directory for 2-bromothiophene and in the main 2-iodothiophene/ directory for 2-iodothiophene.