We report a study of photoluminescent properties of 4-bromo-7-(3-pyridylamino)-2,1,3-benzothiadiazole (Py-btd) and its novel Lewis adducts: (PyH-btd)2(ZnCl4) and [Cu2Cl2(Py-btd)2{PPO}2]·2C7H8 (PPO = tetraphenyldiphosphine monoxide), whose crystal structure was determined by X-ray diffraction analysis. Py-btd exhibits a lifetime of 9 microseconds indicating its phosphorescent nature, which is rare for purely organic compounds. This phenomenon arises from the heavy atom effect: the presence of a bromine atom in Py-btd promotes mixing of the singlet and triplet states to allow efficient singlet-to-triplet intersystem crossing. The Lewis adducts also feature a microsecond lifetime while emitting in a higher energy range than free Py-btd, which opens up the possibility to color-tune luminescence of benzothiadiazole derivatives.
The magnetically induced current-density susceptibility tensor (CDT) of the lowest singlet and triplet states of the metallocenothiaporphyrins, where the metal is V, Cr, Mn, Fe, Co, Ni, Mo, Tc, Ru,...
In the framework of the envelope function approximation, the wave functions of electrons localized at shallow donors P, As, Sb in Ge are calculated taking into account the valley-orbit coupling caused by the donor short-range potential. It is proposed an approach that makes it possible to include inter-valley mixing in the equation for a multi-component envelope function. The calculation of the effects of the valley-orbit interaction was carried out according to the perturbation theory, while the "bare" single-valley functions were found using the Ritz method. The parameters of the short-range part of the potential and the coefficient of inter-valley mixing were found individually for each donor, making it possible to obtain the best agreement with the results of experimental measurements of the energies of the singlet and triplet states. The envelope functions of the 1s(A1) and 1s(T2) states are calculated. The parameters of the valley-orbit interaction are found for each donor. It is also shown how the functions of the excited 2s, 2p0, 2p±, 3p0 states should be modified in order to remain orthogonal to the singlet and triplet functions within the framework of a more rigorous multivalley model.
Full dimensional analytical fits of the coupled potential energy surfaces for the three lower singlet and triplet adiabatic states of H+3 are developed, providing analytic derivatives and non-adiabatic coupling matrix elements.
It has recently been shown that cycl[3.3.3]azine and heptazine (1,3,4,6,7,9,9b-heptaazaphenalene) as well as related azaphenalenes exhibit inverted singlet and triplet states, that is, the energy of the lowest singlet excited...
Front Cover: Efficient Direct Reverse Intersystem Crossing between Charge Transfer‐Type Singlet and Triplet States in a Purely Organic Molecule (7/2021)
