βof helicenes built from fused benzenes and thiophenes result from subtle effects.
Without substituents the first hyperpolarizabilities (β) are very small.
βis enhanced when acceptor or donor groups are placed at terminal positions.
When these are NO2 groups β is enhanced when helicenes contain few benzene rings whereas in the case of NMe2 groups the enhancement can be damped by three effects.
These calculations suggest to replace thiophene by furan rings to achieve even larger β.