Structural and vibrational analyses of t,C,t,T,t,T,t-deca-1,3,5,7,9-pentaene

An analysis of the results of the fluorescence spectrum investigation of all-trans-deca-1,3,5,7,9-pentaene and t,C,t,T,t,T,t-deca-1,3,5,7,9-pentaene in an n-decane matrix [B.E. Kohler, V. Terpougov, J. Chem. Phys. 108 (1998) 9586-9593] has been performed using scaled quantum mechanical force field (SQM-FF) methodology at the HF/6-31G level. The measured vibronic wavenumbers were assigned taking into account the results of quantum-chemical predictions of the vibrational spectra for all-trans-deca-1,3,5,7,9-pentaene and t,C,t,T,t,T,t-deca-1,3,5,7,9-pentaene. Results from additional calculations at the MP2(FC)/aug-cc-pVDZ and B3LYP/6-311++G(d,p) levels are also reported.