excited-state parameters of one intramolecular cyclization by td-dft, cis and zindo methods

using a time-dependent-density functional theory (td-dft), configuration interaction singles (cis) and zerner’s intermediate neglect of differential overlap (zindo) methods, we have investigated the uv-visible spectra of one new intramolecular cyclization at before and after intramolecular attack. all structures were optimized at the b3lyp/6-311++g** level while uv-visible parameters were calculated via different basis sets; 6-31++g**, 6-31+g* and 6-31g*. in the all compounds, with the presence of donors substituted λmax values are greater, when acceptors substituted are smaller, in the td-dft and cis methods. in the cis and td-dft methods, after the cyclization oscillator strength is low i.e. possibility of transmission and transmission intensity is low, because between two aromatic rings, carbonyl groups does not exist. the 3d-surfaces diagrams showed changes of the λmax and energy gap compared with hammett para-effect number in the cis and td-dft methods, clearly. the calculations were performed using gaussian 09w suite of programs.