The title compound, C(7)H(7)N(11)O(11) (PNMFIW), is a caged heterocycle substituted with five nitro and one formyl groups. It is related to the hexa-azaisowurtzitane family of high-density high-energy polycyclic cage compounds. Four nitro groups are appended to the four N atoms of the two five-membered rings, while a nitro group and a formyl are attached to the two N atoms of the six-membered r...

The photolytic and thermal decomposition of fluorophosphoryl diazide, FP(O)(N3)2, was studied using matrix isolation spectroscopy. Upon ArF laser photolysis (λ = 193 nm), FPO and a new geminal azido nitrene FP(O)(N3)N were identified using matrix IR spectroscopy. The nitrene shows a triplet ground state with the zero-field parameters |D/hc| = 1.566 cm(-1) and |E/hc| = 0.005 cm(-1). Further deco...

A class of transition-metal-centered aromatic boron wheels (D(nh)-M©B(n)(q-)) have been recently produced and characterized according to an electronic design principle. Here we investigate the interplay between electronic and geometric requirements for the molecular wheels using the case of VB(10)(-), which is isoelectronic to the decacoordinated molecular wheels, Ta©B(10)(-) and Nb©B(10)(-). P...

Saturation of complex molecules affects the nonlinear processes occurring in medium. The medium can be described by two-, three-, and four-level configurations. principal singlet-singlet excited triplet-triplet channels a four-level, N-type, configuration were used to study medium, which was radiation with two frequencies. Under weak population energy levels channel (a small ratio total probabi...

Using parameter values relevant to polyacetylene and its finite polyene analogs, we determine, via exact finite size diagonalization of a 1D Peierls-Hubbard model, the relaxed geometry and optical absorption spectra of several states of interest in optical experiments (the singlet (1Ag) and triplet (1Bu) ground states, the singlet one (n Bu) and two (2 Ag) photon gaps, and the triplet one (n Ag...

Density functional theory (DFT) has been used to investigate the conformations and thermochemistry on the singlet and triplet potential energy surfaces (PES) of Cr2(CO)10. The global minimum energy structure for the lowest singlet state of C2h symmetry is consistent with a model of two interacting Cr(CO)5 fragments in which one carbonyl in each fragment acts as an asymmetric four-electron donor...

Decays of individual rovibronic levels of trans-glyoxal in its first excited singlet state are investigated in supersonic-jet conditions. Several rotational levels display oscillatory decay from coherent excitation of superposition of singlet and triplet states. Analysis yields a lower bound for the state-dependent coupling matrix elements yST50.08– 62 MHz for the S1 – T1 interaction. These mat...

The theory of delayed fluorescence produced in an organic material by singlet excitation through an absorbing layer is given. It is shown, that it will be reduced by a factor la.2/ ( la .+ ls) 2 due to the singlet energy transfer to such a layer, where /a the penetration depth of the exciting irradiation and Zs the diffusion lenght of the singlets. Further reduction of delayed fluorescence shou...

Upconversion is the observation of high energy photon emission from low energy photon absorption. 1 Among the multiple upconversion mechanisms, one that has drawn recent interest is triplet-triplet annihilation (TTA). TTA holds significant advantages over its upconversion counterparts including its use of simple, tunable molecules and its ability to operate under low intensity, non-coherent lig...

Factors influencing the rate of reverse intersystem crossing (krISC ) in thermally activated delayed fluorescence (TADF) emitters are critical for improving the efficiency and performance of third-generation heavy-metal-free organic light-emitting diodes (OLEDs). However, present understanding of the TADF mechanism does not extend far beyond a thermal equilibrium between the lowest singlet and ...