3 结果
A combination of magnetic circular dichroism (MCD), electronic absorption spectroscopy and time-dependent density functional theory (TD-DFT) calculations has been used to investigate the electronic structure of azulene-fused pi-expanded porphyrins based primarily on the spectral properties of
Intramolecular and radical-promoted mechanisms for the rearrangement of azulene to naphthalene are assessed with the aid of density functional calculations. All intramolecular mechanisms have very high activation energies (>/=350 kJ mol(-1) from azulene) and so can only be competitive at
We report density-functional and coupled-cluster calculations on conformation change and degenerate bond shifting in [10]annulene isomers 1-5. At the CCSD(T)/cc-pVDZ//CCSD/6-31G level, conversion of the twist (1) to the heart (2) has a barrier of 10.1 kcal/mol, compared to Ea = 16.2 kcal/mol for