Theoretical study on design molecules with first hyperpolarizabilities on a serials of babituric acid and its derivatives

On the basis of ZINDO, according to the sum-over-state expression, we desig ned the program for calculating the first hyperpolarizability beta. The str uctures, electron spectra and beta(-2 omega,omega,omega), beta (0,0,0) of a series of babituric acid derivative molecules have been studied. The influ ence of donor, pi -conjugated bridge, acceptor, D-pi -A, D-At D-A-D structu res on the beta was examined. At last, we designed some molecules with exce llent NLO properties and good thermal stability, which have a prospect of p ractical applications.