AB initio study of the structural, electronic, and nonlinear optical properties of pyrrole derivatives

We present ab initio Hartree-Fock 3-21G calculations on the geometric structure, electronic properties, and first-order (α) and second-order (β) polarizabilities of novel donor-acceptor charge-transfer molecules where the conjugated path contains a pyrrole ring with the nitrogen either in the oxidized imine state or in the reduced amine state; the donor is the amino group, and the acceptor is the nitro group. The results of our calculations are compared with those involving more conventional conjugated paths such as polyene linkages or phenyl of the pyrrole-containing conjugated segments.