Theoretical and experimental investigation of photophysical properties of Zn(DFP SAMQ)2

Valiev, Rashid R.; Tel’minov, E. N.; Solodova, T. A.; Ponyavina, E. N.; Gadirov, R. M.; Kaplunov, M. G.; Kopylova, T. N.

doi:10.1016/j.saa.2014.02.157

Cited by 17 publications

(5 citation statements)

References 25 publications

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“…From one side, the positive Laplacian values indicate an outflow of electron density from interatomic space into the atomic basins of the Zn and N,O atoms; but from another point of view, the negative h e ( r ) values mean that the potential energy density, ν( r ) in the corresponding CP of the Zn–N and Zn–O bonds dominates over the kinetic energy density, g ( r ). Both these facts specify the Zn–N and Zn–O coordination bonds as intermediate type interactions between the covalent (shared) and noncovalent (closed-shell) contacts similar to other DFT studied Zn complexes with Schiff bases. − …”

Section: Results and Discussionsupporting

confidence: 65%

Novel Zinc Complex with an Ethylenediamine Schiff Base for High-Luminance Blue Fluorescent OLED Applications

et al. 2019

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Section: Results and Discussionsupporting

confidence: 65%

Novel Zinc Complex with an Ethylenediamine Schiff Base for High-Luminance Blue Fluorescent OLED Applications

et al. 2019

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“…The use of this method leads to the calculation of d i f e for the all considered electronic states. We note that the XMC-QDPT2 method was applied to investigation of electronic and magnetic properties of small and large molecules and led to a good agreement with the experimental measurements (Baryshnikov et al 2016;Valiev et al 2013Valiev et al , 2014Minaev et al 2015).…”

Section: Computational Detailssupporting

confidence: 64%

Photolysis of diatomic molecules as a source of atoms in planetary exospheres

Valiev

Berezhnoy

Гриценко

et al. 2020

A&A

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We calculated the cross sections of photolysis of OH, LiO, NaO, KO, HCl, LiCl, NaCl, KCl, HF, LiF, NaF, and KF molecules using quantum chemistry methods. The maximal values for photolysis cross sections of alkali metal monoxides are on the order of 10−18 cm2. The lifetimes of photolysis for quiet Sun at 1 astronomical unit are estimated as 2.0 × 105, 28, 5, 14, 2.1 × 105, 225, 42, 52, 2 × 106, 35 400, 486, and 30 400 s for OH, LiO, NaO, KO, HCl, LiCl, NaCl, KCl, HF, LiF, NaF, and KF, respectively. We performed a comparison between values of photolysis lifetimes obtained in this work and in previous studies. Based on such a comparison, our estimations of photolysis lifetimes of OH, HCl, and HF have an accuracy of about a factor of 2. We determined typical kinetic energies of main peaks of photolysis-generated metal atoms. Impact-produced LiO, NaO, KO, NaCl, and KCl molecules are destroyed in the lunar and Hermean exospheres almost completely during the first ballistic flight, while other considered molecules are more stable against destruction by photolysis.

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“…Calculations of singlet and triplet excitation energies were carried out using the extended multi-configuration quasidegenerate perturbation theory at the second order (XMC-QDPT2), 57 because this level of theory has been found to yield the correct relative order of the lowest singlet and triplet electronic states for organic and organometallic compounds. 58 The XMC-QDPT2 calculations were performed using the optimized molecular structures of the S 1 state. In the XMC-QDPT2 calculations, 30 states were included in the effective Hamiltonian The XMC-QDPT2 calculations were carried out using Firefly.…”

Section: Methodsmentioning

confidence: 99%

“…Our previous calculations showed that this assumption yields good estimates for the ISC rate constants for several molecules. 29,58 3.4 Calculation of matrix elements…”

Section: Huang-rhys Factors and Vibrational Relaxation Widthsmentioning

confidence: 99%

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First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions

Valiev

Cherepanov

Baryshnikov

et al. 2018

Phys. Chem. Chem. Phys.

161

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A method for calculating the rate constants for internal-conversion (k) and intersystem-crossing (k) processes within the adiabatic and Franck-Condon (FC) approximations is proposed. The applicability of the method is demonstrated by calculation of k and k for a set of organic and organometallic compounds with experimentally known spectroscopic properties. The studied molecules were pyrromethene-567 dye, psoralene, hetero[8]circulenes, free-base porphyrin, naphthalene, and larger polyacenes. We also studied fac-Alq and fac-Ir(ppy), which are important molecules in organic light emitting diodes (OLEDs). The excitation energies were calculated at the multi-configuration quasi-degenerate second-order perturbation theory (XMC-QDPT2) level, which is found to yield excitation energies in good agreement with experimental data. Spin-orbit coupling matrix elements, non-adiabatic coupling matrix elements, Huang-Rhys factors, and vibrational energies were calculated at the time-dependent density functional theory (TDDFT) and complete active space self-consistent field (CASSCF) levels. The computed fluorescence quantum yields for the pyrromethene-567 dye, psoralene, hetero[8]circulenes, fac-Alq and fac-Ir(ppy) agree well with experimental data, whereas for the free-base porphyrin, naphthalene, and the polyacenes, the obtained quantum yields significantly differ from the experimental values, because the FC and adiabatic approximations are not accurate for these molecules.

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Theoretical and experimental investigation of photophysical properties of Zn(DFP SAMQ)2

Cited by 17 publications

References 25 publications

Novel Zinc Complex with an Ethylenediamine Schiff Base for High-Luminance Blue Fluorescent OLED Applications

Novel Zinc Complex with an Ethylenediamine Schiff Base for High-Luminance Blue Fluorescent OLED Applications

Photolysis of diatomic molecules as a source of atoms in planetary exospheres

First-principles method for calculating the rate constants of internal-conversion and intersystem-crossing transitions

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