Electronic structures and X-ray photoelectron spectra of TeIV halides with N,N′-diphenylguanidine

Dotsenko, A. A.; Vovna, V. I.; Korochentsev, V. V.; Osmushko, Ivan S.; Мирочник, А. Г.; Sedakova, T. V.

doi:10.1007/s11172-015-1168-z

Cited by 9 publications

(5 citation statements)

References 14 publications

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“…The present work continues our investigations of the relation between the structure and the spectralluminescent properties of tellurium(IV) halide complexes [7,22,23,[25][26][27][28][29][30]. The correlation between the geometric structure and the spectral-luminescent properties is studied on the example of hexahalotellurate(IV) complexes with pyridine of the composition (C 5 H 5 NH) 2 TeHal 6 (Hal = Cl, Br)…”

Section: Introductionmentioning

confidence: 65%

Luminescent Properties of Complexes of Tellurium(IV) Halides with Pyridine (C5H5NH)2TeHal6 (Hal = Cl, Br)

Sedakova

Мирочник

2021

Opt. Spectrosc.

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The spectral-luminescent properties of complex compounds of tellurium(IV) halides with pyridine of the composition (C 5 H 5 NH) 2 TeHal 6 (Hal = Cl, Br) are studied. In the case of a distorted island octahedral coordination of the Тe(IV) ion, only the (C 5 H 5 NH) 2 TeСl 6 chloride complex exhibits luminescence at 77 K. Comparative analysis of the influence of the tellurium(IV) coordination polyhedron geometry and the A band position (transition 3 P 1 → 1 S 0 ) in the luminescence spectra on the luminescence properties of tellurium(IV) complexes with pyridine and alkali metals (Cs, Rb) showed that the existence of distortions of the tellurium(IV) coordination polyhedron and the bathochromic shift of the A band facilitate efficient dissipation of electronic excitation energy in the complexes.

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Section: Introductionmentioning

confidence: 65%

Luminescent Properties of Complexes of Tellurium(IV) Halides with Pyridine (C5H5NH)2TeHal6 (Hal = Cl, Br)

Sedakova

Мирочник

2021

Opt. Spectrosc.

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“…The calculation of the molecular orbital (MO) energies was performed using the full-electron version of the TZVP basic set without using an ECP according to our previously proposed method. − The calculations of the energies and geometries of the excited states were performed using the multiconfigurational self-consistent field (MCSCF) CASSCF (8,7) method with the SVP basic set.…”

Section: Experimental and Theoretical Detailsmentioning

confidence: 99%

“…The smoothing of the spectra was performed using a Savitsky–Golay (SG) digital smoothing polynomial filter; a quadratic function with an approximation interval length of 13 points was used as an approximating polynomial . The interpretation of the valence electron spectra was carried out on the basis of calculations of the electronic structure of crystal fragments using the density functional defects approximation originating from the Koopmans theorem applied to DFT: I i = −ε i + δ i ( I , ionization energy; ε i , MO energy; δ i , DFA defect), as proposed in our papers. − …”

Section: Experimental and Theoretical Detailsmentioning

confidence: 99%

Halide Perovskite-Derived Compounds Rb₂TeX₆ (X = Cl, Br, and I): Electronic Structure of the Ground and First Excited States

et al. 2019

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Herein, we report a study of the electronic structure of the ground and first excited states of Rb2TeCl6, Rb2TeBr6, and Rb2TeI6 halide-perovskite-derived crystals. Using X-ray photoelectron spectroscopy (XPS) measurements and density functional theory and multiconfiguration self-consistent field (MCSCF) calculations, the experimental and theoretical XPS spectra of the valence region were obtained. In addition, the effects of the cations and halogen atoms on the electronic structure were determined, and the classification of the excited states in double point group representation was carried out. Furthermore, a possible reason for the luminescence quenching in an isostructural series of crystals containing the [TeI6]2– anions was determined.

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“…Настоящая работа является продолжением наших исследований взаимосвязи строения и спектральнолюминесцентных свойств галогенидных комплексов теллура (IV) [7,22,23,[25][26][27][28][29][30]. На примере гексагалотеллуратов (IV) пиридиния состава (C 5 H 5 NH) 2 TeHa l6 (где Hal=Cl, Br) изучена взаимосвязь геометрического строения и спектрально-люминесцентных свойств.…”

Section: Introductionunclassified

Люминесцентные свойства комплексов галогенидов теллура (IV) с пиридином (C-=SUB=-5-=/SUB=-H-=SUB=-5-=/SUB=-NH)-=SUB=-2-=/SUB=-TeHaI-=SUB=-6-=/SUB=- (где HaI=Cl, Br)

Sedakova¹,

Мирочник²

2021

Оптика И Спектроскопия

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Изучены спектрально-люминесцентные свойства комплексных соединений галогенидов теллура (IV) с пиридином состава (C5H5NH)2TeHal6 (где Hal=Cl, Br). При искаженной островной октаэдрической координации иона Тe (IV) люминесценцией обладает только хлоридный комплекс (C5H5NH)2TeСl6 при 77 К. Проведен сравнительный анализ влияния геометрического строения координационного полиэдра теллура (IV) и положение A-полосы (переход 3P1->1S0) в спектрах люминесценции на люминесцентные свойства комплексов теллура (IV) c пиридином и щелочными металлами (Cs, Rb): наличие искажений координационного полиэдра теллура (IV) и батохромный сдвиг A-полосы способствует эффективной диссипации энергии электронного возбуждения в комплексах. Ключевые слова:

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Electronic structures and X-ray photoelectron spectra of TeIV halides with N,N′-diphenylguanidine

Cited by 9 publications

References 14 publications

Luminescent Properties of Complexes of Tellurium(IV) Halides with Pyridine (C5H5NH)2TeHal6 (Hal = Cl, Br)

Luminescent Properties of Complexes of Tellurium(IV) Halides with Pyridine (C5H5NH)2TeHal6 (Hal = Cl, Br)

Halide Perovskite-Derived Compounds Rb₂TeX₆ (X = Cl, Br, and I): Electronic Structure of the Ground and First Excited States

Люминесцентные свойства комплексов галогенидов теллура (IV) с пиридином (C-=SUB=-5-=/SUB=-H-=SUB=-5-=/SUB=-NH)-=SUB=-2-=/SUB=-TeHaI-=SUB=-6-=/SUB=- (где HaI=Cl, Br)

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Electronic structures and X-ray photoelectron spectra of TeIV halides with N,N′-diphenylguanidine

Cited by 9 publications

References 14 publications

Luminescent Properties of Complexes of Tellurium(IV) Halides with Pyridine (C5H5NH)2TeHal6 (Hal = Cl, Br)

Luminescent Properties of Complexes of Tellurium(IV) Halides with Pyridine (C5H5NH)2TeHal6 (Hal = Cl, Br)

Halide Perovskite-Derived Compounds Rb2TeX6 (X = Cl, Br, and I): Electronic Structure of the Ground and First Excited States

Люминесцентные свойства комплексов галогенидов теллура (IV) с пиридином (C-=SUB=-5-=/SUB=-H-=SUB=-5-=/SUB=-NH)-=SUB=-2-=/SUB=-TeHaI-=SUB=-6-=/SUB=- (где HaI=Cl, Br)

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Halide Perovskite-Derived Compounds Rb₂TeX₆ (X = Cl, Br, and I): Electronic Structure of the Ground and First Excited States