(Instrumental) Practicalities

• Modern Polarimeter can measure from ~250nm-880nm.
  • But may not handle intensely coloured substances
• ECD: Range ~250 - 800 nm. Baseline calibration needed!
• VCD: Few instruments in chemistry depts.
  • Biotools in Europe.

(Computational) Practicalities

• Gaussian09 implements all the main methods:
  • ORP/ORD, ECD: ~2 days on 12-processor system for ~150 atoms
    • per conformation!
  • VCD: ~12 days on 12-processor system for ~150 atoms
• Gaussview: visual representations of ECD/VCD
• Largest molecule studied: Z-d(ATAT)₂ has 254 atoms (DOI: 10.1186/1758-2946-3-46)
• See me for the NCI method.