In addition a triplet species for 11b was observed by ESR spectroscopy and the intensity of the ESR signal was reduced by decreasing temperature suggesting a single ground condition in the 11b. You can learn more about and manage location permissions on your site page and by going to the location Settings tool on your devices. CO3B2-D CrossRef Google Scholar 12.In Line of this view in electronic absorption Spectra 61B shows an intense band of 613 NM awarded HOMO LUMO transition while 10e shows a slight absorption stretching to 700 nm due to a forbidden transition characteristic of Antiaromatic molecules. NTH H Knizek J Ponikwar W 1999 Euro J Inorg Chem 1999:19311937 3.0. The results also suggest that in compounds 1–3, the hydrogen elimination are controlled by LP(e) → σ* resonance energies.The estimated activation energies for this process are higher 14.3 kcal Mole 1 for transitional conditions leading to 1-naphthalenium radical and 1.5 kcal Mole 1 for those who lead to 2-naphthalenium radicals than for benzene. Based on the optimized ground state geometries using the MPW1PW91/6-31++G** method, the natural bond orbital analysis (NBO) of donor–acceptor (bonding-antibonding) interactions revealed that by the increase of electronegativity of atom $ $ resonance energies and also, the HOMO-LUMO energy-gaps in the ground state structures increase. The nucleus independent chemical shift (NICS) values of all reactants, TSs and products indicate that all studied structures are aromatic and the studied reactions are controlled kinetically and thermodynamically by the change of the aromaticity. Our results show that the MPW1PW91/6-31++G** method is in good agreement with the available experimental values. A theoretical study of the thermal decomposition kinetics of 2,5-dihydrofuran (1), 2,5-dihydrothiophene (2), and 3-pyrroline (3) has been carried out at the B3LYP/6-31++G**, B3PW91/6-31++G** and MPW1PW91/6-31++G** levels of theory.
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