Thermodynamic stability of non-stoichiometric SrFeO3d: a hybrid DFT study By Eugene Heifets, Eugene A. Kotomin, Alexander A. Bagaturyants and Joachim Maier   SrFeO3−δ is a mixed ionic-electronic conductor with a complex magnetic structure that reveals a colossal magnetoresistance effect. This material and its solid solutions are attractive for various spintronic, catalytic and electrochemical applications, including cathodes Читать больше проEugene Heifets, Eugene A. Kotomin, Alexander A. Bagaturyants and Joachim Maier, Thermodynamic stability of non-stoichiometric SrFeO3−δ: a hybrid DFT study, Phys. Chem. Chem. Phys., 2019, 21, 3918[…]

Ab initio calculation of energy levels of trivalent lanthanide ions By Alexandra Ya. Freidzon, Ilia A. Kurbatov and Vitaliy I. Vovna   The energy levels of Ln3+ ions are known to be only slightly dependent on the ion environment. This allows one to predict the spectra of f–f transitions in Ln3+ complexes using group theory and simple semiempirical Читать больше проAlexandra Ya. Freidzon, Ilia A. Kurbatov and Vitaliy I. Vovna, Ab initio calculation of energy levels of trivalent lanthanide ions, Phys. Chem. Chem. Phys., 2018, 20, 14564.[…]

Template Effect of Pyridinium Salts in the Synthesis of Crown-meso-Tetraphenylporphyrin By Vasily E. Kotsuba, Alexandra Ya. Freidzon, Nadezhda A. Polyanskaya, and Nadezhda M. Kolyadina   Using pyridine in the presence of pyridinium salts as a reaction medium was suggested for the synthesis of crown-meso-tetraphenylporphyrin from pyrrole and podand dialdehyde. We expected that the absence of a Читать больше проVasily E. Kotsuba, Alexandra Ya. Freidzon, NadezhdaA. Polyanskaya, and Nadezhda M. Kolyadina, Template Effect of Pyridinium Salts in the Synthesis of Crown-meso-Tetraphenylporphyrin, Macroheterocycles 2018 11(2) 162-165[…]

The molecular structure and absorption spectrum of hydroxy substituted dibenzoylmethanatoboron difluoride in solution: A theoretical and experimental study By Natalia Gelfand, Alexandra Freidzon, Elena Fedorenko   Electronic spectroscopy and quantum chemistry are used to study the structure and absorption spectra of the hydroxy substituted dibenzoylmethanatoboron difluoride (OHDBMBF2) in solutions. Introducing a hydroxy group in the diketonate Читать больше проNatalia Gelfand, Alexandra Freidzon, Elena Fedorenko, The molecular structure and absorption spectrum of hydroxy substituted dibenzoylmethanatoboron difluoride in solution: A theoretical and experimental study, J. Mol. Structure 1151 (2018) 177-185.[…]

Synthesis, Structure, Spectral Properties, and Electrochemistry of Bis(crown ether) Containing 1,3-Distyrylbenzenes By V. N. Nuriev, O. V. Fedorov, A. A. Moiseeva, A. Ya. Freidzon, N. A. Kurchavov, A. I. Vedernikov, A. V. Medved’ko, E. S. Pod’yacheva, S. Z. Vatsadze, S. P. Gromov   The reaction of tetraethyl [1,3-phenylenedi(methylene)]bis(phosphonate) with formyl derivatives of benzocrown-ethers or formyl derivatives Читать больше проV. N. Nuriev, O. V. Fedorov, A. A. Moiseeva, A. Ya. Freidzon, N. A. Kurchavov, A. I. Vedernikov, A. V. Medved’ko, E. S. Pod’yacheva, S. Z. Vatsadze, S. P. Gromov, Synthesis, Structure, Spectral Properties, and Electrochemistry of Bis(crown ether) Containing 1,3-Distyrylbenzenes”, Russ. J. Org. Chem. 2017, 53, 1726–1737.[…]

First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea By Artëm E. Masunov, Arman Tannu, Alexander A. Dyakov, Anastasia D. Matveeva, Alexandra Ya. Freidzon, Alexey V. Odinokov, Alexander A. Bagaturyants   The crystalline materials with nonlinear optical (NLO) properties are critically important for several technological applications, including nanophotonic and second harmonic generation devices. Urea is often considered to be a standard NLO material, due Читать больше проArtëm E. Masunov, Arman Tannu, Alexander A. Dyakov, Anastasia D. Matveeva, Alexandra Ya. Freidzon, Alexey V. Odinokov, Alexander A. Bagaturyants, First principles crystal engineering of nonlinear optical materials. I. Prototypical case of urea, J. Chem. Phys., 2017, vol. 146, no. 24, 244104.[…]

Predicting the Operational Stability of Phosphorescent OLED Host Molecules from First Principles: A Case Study By Alexandra Ya. Freidzon, Andrey A. Safonov, Alexander A. Bagaturyants, Dmitry N. Krasikov, Boris V. Potapkin, Alexey A. Osipov, Alexander V. Yakubovich, and Ohyun Kwon.   Low operational stability is the main limiting factor for commercialization of the blue phosphorescent Читать больше проAlexandra Ya. Freidzon, Andrey A. Safonov, Alexander A. Bagaturyants, Dmitry N. Krasikov, Boris V. Potapkin, Alexey A. Osipov, Alexander V. Yakubovich, and Ohyun Kwon, Predicting the Operational Stability of Phosphorescent OLED Host Molecules from First Principles: A Case Study, J. Phys. Chem. C, 2017, 121, 40, 22422-22433[…]

Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons By A. A. Safonov, A. A. Bagaturyants, V. A. Sazhnikov.   The applicabilities of various CIS- and TDDFT-based procedures to the calculation of the fluorescence spectra of DBMBF2 exciplexes with aromatic hydrocarbons are analyzed. It is shown that Читать больше проA. A. Safonov, A. A. Bagaturyants, V. A. Sazhnikov, Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons, J Mol Model, 2017, 23, 164[…]

Synthesis and photophysical properties of halogenated derivatives of (dibenzoylmethanato)boron difluoride By Yuriy N.Kononevich, Nikolay M.Surin, Viacheslav A.Sazhnikov, Evgeniya A.Svidchenko, Vladimir M.Aristarkhov, Andrei A.Safonov, Alexander A.Bagaturyants, Mikhail V.Alfimov, Aziz M.Muzafarov.   A series of (dibenzoylmethanato)boron difluoride (BF2DBM) derivatives with a halogen atom in one of the phenyl rings at the para-position were synthesized and used to elucidate the Читать больше проY Kononevich, N Surin, V Sazhnikov , E Svidchenko, V Aristarkhov ,A Safonov, A Bagaturyants, M Alfimov, A Muzafarov, Synthesis and photophysical properties of halogenated derivatives of (dibenzoylmethanato)boron difluoride. Kononevich, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 175, pp. 177-184[…]

MD/QC Simulation of the Structure and Spectroscopic Properties of α‐NPD–BAlq Exciplexes at an α‐NPD/BAlq Interface in OLEDs By Igor Anger, Elena Rykova, Alexander Bagaturyants.   The structure and spectroscopic properties of exciplexes formed at an interface between a hole‐transporting layer of N,N′‐di(naphthalen‐2‐yl)‐N,N′‐diphenyl‐benzidine (α‐NPD) and an electron transporting layer of bis(2‐methyl‐8‐quinolinato)(4‐phenylphenolato)‐aluminum (BAlq) in an OLED are Читать больше проIgor Anger, Elena Rykova, Alexander Bagaturyants, MD/QC Simulation of the Structure and Spectroscopic Properties of α‐NPD–BAlq Exciplexes at an α‐NPD/BAlq Interface in OLEDs, ChemistrySelect, 2017, 2, 9495 – 9500[…]