Dmitry V. Pavlov

A.E. Favorsky Irkutsk Institute of Chemistry

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АВ

А. В. Афонин

A.E. Favorsky Irkutsk Institute of Chemistry

IА

Igor А. Ushakov

A.E. Favorsky Irkutsk Institute of Chemistry

ЕП

Е. П. Леванова

A.E. Favorsky Irkutsk Institute of Chemistry

G. G. Levkovskaya

A.E. Favorsky Irkutsk Institute of Chemistry

БА

Б. А. Трофимов

A.E. Favorsky Irkutsk Institute of Chemistry

АС

А. С. Медведева

Chita State Academy of Medicine

Irina V. Sterkhova

A.E. Favorsky Irkutsk Institute of Chemistry

АЙ

А. Й. Михалева

A.E. Favorsky Irkutsk Institute of Chemistry

A. V. Mareev

A.E. Favorsky Irkutsk Institute of Chemistry

T. N. Aksamentova

A.E. Favorsky Irkutsk Institute of Chemistry

Cooperative Institutions

Russian Academy of Sciences

A.E. Favorsky Irkutsk Institute of Chemistry

Siberian Branch of the Russian Academy of Sciences

Irkutsk Research Institute of the Forestry Industry

Irkutsk National Research Technical University

A.E. Arbuzov Institute of Organic and Physical Chemistry

Nikolaev Institute of Inorganic Chemistry

ShanghaiTech University

Riga Technical University

Russian New University

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Alternative Look at Calcium Digermanide CaGe₂: A High-Performing Semimetal Transparent Conducting Material for Ge Optoelectronics

ACS Applied Electronic Materials (2024)

Vladimir M. Il’yaschenko Dmitry V. Pavlov S. A. Balagan А.В. Герасименко Н. В. Тарасенко

Following a recently manifested guide of how to team up infrared transparency and high electrical conductivity within semimetal materials [Cui, C. Prog. Mater. Sci. 2023, 136, 101112], we evaluate the applicability of the calcium digermanide (CaGe2) thin-film electrodes for advanced Ge-based optical devices. Rigorous growth experiments were conducted to define the optimal annealing treatment and thickness of the Ca–Ge mixture for producing stable CaGe2 layers with a high figure of merit (FOM) as transparent conducting material. Ab initio electronic band structure calculations and optical modeling confirmed the CaGe2 semimetal nature, which is responsible for a demonstrated high FOM. To test CaGe2 electrodes under actual conditions, a planar Ge photodetector (PD) with a metal–semiconductor–metal structure was fabricated, where the CaGe2/Ge interface acts as a Schottky barrier. The resulting Ge PD with semimetal electrodes outperformed commercially available Ge devices in terms of both photoresponse magnitude and operated spectral range. Moreover, by using femtosecond-laser projection lithography, a mesh CaGe2 electrode with a relative broadband transmittance of 90% and a sheet resistance of 20 Ω/sq. was demonstrated, which further enhanced the Ge PD photoresponse. Thus, the obtained results suggest that CaGe2 thin films have great potential in numerous applications promoting the era of advanced Ge optoelectronics.

Figure of Merit

10.1021/acsaelm.3c01666

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Case study of 2-vinyloxypyridine: Quantitative assessment of the intramolecular C H⋯N hydrogen bond energy and its contribution to the one-bond 13C1H coupling constant

Journal of Molecular Structure (2018)

А. В. Афонин Dmitry V. Pavlov Alexander V. Vashchenko

Polarizable continuum model

Coupling constant

Sextuple bond

Bond energy

Atoms in molecules

Bent bond

10.1016/j.molstruc.2018.08.050

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Citations (9)

Pronounced stereospecificity of ¹H, ¹³C, ¹⁵N and ⁷⁷Se shielding constants in the selenophenyl oximes as shown by NMR spectroscopy and GIAO calculations

Magnetic Resonance in Chemistry (2009)

А. В. Афонин Dmitry V. Pavlov Igor А. Ushakov Elena Yu. Schmidt А. Й. Михалева

Abstract In the 1 H and 13 C NMR spectra of 1‐(2‐selenophenyl)‐1‐alkanone oximes, the 1 H, the 13 C‐3 and 13 C‐5 signals of the selenophene ring are shifted by 0.1–0.4, 2.5–3.0 and 5.5–6.0 ppm, respectively, to higher frequencies, whereas those of the 13 C‐1, 13 C‐2 and 13 C‐4 carbons are shifted by 4–5, ∼11 and ∼1.7 ppm to lower frequencies on going from the E to Z isomer. The 15 N chemical shift of the oximic nitrogen is larger by 13–16 ppm in the E isomer relative to the Z isomer. An extraordinarily large difference (above 90 ppm) between the 77 Se resonance positions is revealed in the studied oxime isomers, the 77 Se peak being shifted to higher frequencies in the Z isomer. The trends in the changes of the measured chemical shifts are well reproduced by the GIAO calculations of the 1 H, 13 C, 15 N and 77 Se shielding constants in the energy‐favorable conformation with the syn orientation of theCNOH group relative to the selenophene ring. Copyright © 2009 John Wiley & Sons, Ltd.

Chemical shift

Stereospecificity

10.1002/mrc.2471

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Citations (24)

CALCULATION AND EXPERIMENTAL STUDY OF THE STRAIN-STRESS STATE OF SPRM NOZZLE BLOCK DURING UNDER “COLD” SPLITING PROCESS

Perm National Research Polytechnic University Aerospace Engineering Bulletin (2019)

Roman Mormul Dmitry V. Pavlov A.P. Salnikov

военный институт войск национальной гвардии РФ, Пермь, Россия 2 Пермский национальный исследовательский политехнический университет, Пермь, Россия 3 ПАО «НПО "Искра"», Пермь, Россия РАСЧЕТНО-ЭКСПЕРИМЕНТАЛЬНОЕ ИССЛЕДОВАНИЕ НАПРЯЖЕННО-ДЕФОРМИРОВАННОГО СОСТОЯНИЯ СОПЛОВОГО БЛОКА РАКЕТНОГО ДВИГАТЕЛЯ ТВЕРДОГО ТОПЛИВА В ПРОЦЕССЕ «ХОЛОДНОЙ» РАЗДВИЖКИРазработаны автоматизированный вычислительный алгоритм и математическая модель исследования динамического поведения сопловой конструкции при вибродинамическом нагружении контактной зоны раструба при «холодной» раздвижке сопла.Определены ударно-импульсные нагрузки узлов конструкции перспективного ракетного двигателя твердого топлива при раздвижке телескопического насадка с использованием дискретно-массового подхода.Проведено численное моделирование и экспериментальное исследование параметров напряженно-деформированного состояния раздвижного сопла при прямом и обратном ударно-импульсном воздействии.В рамках численного эксперимента получены оценки по распределению коэффициента запаса прочности сопла

Stress–strain curve

10.15593/2224-9982/2019.58.09

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1H nmr study on substituent effect in hetroelement-containing propynals on the Host–guest complexation with β-cyclodextrin

Russian Journal of Organic Chemistry (2010)

А. С. Медведева I. V. Mitroshina А. В. Афонин М. М. Демина Dmitry V. Pavlov

Proton NMR

10.1134/s1070428010010197

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Citations (2)

Paramagnetic CuII complexes with 1-(hetarylmethyl)silatranes

Russian Chemical Bulletin (2017)

T. I. Vakul’skaya Spartak S. Khutsishvili Dmitry V. Pavlov Yu. I. Bolgova Irina V. Sterkhova

10.1007/s11172-017-2014-2

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Citations (2)

CCDC 1954579: Experimental Crystal Structure Determination

The Cambridge Structural Database (2019)

T. N. Aksamentova N. N. Chípanina M. V. Andreev Irina V. Sterkhova Dmitry V. Pavlov

10.5517/ccdc.csd.cc23lwyk

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Stereospecificity of ¹H, ¹³C and ¹⁵N shielding constants in the isomers of methylglyoxal bisdimethylhydrazone: problem with configurational assignment based on ¹H chemical shifts

Magnetic Resonance in Chemistry (2012)

А. В. Афонин Dmitry V. Pavlov Igor А. Ushakov Н. А. Кейко

In the 13 C NMR spectra of methylglyoxal bisdimethylhydrazone, the 13 C‐5 signal is shifted to higher frequencies, while the 13 C‐6 signal is shifted to lower frequencies on going from the EE to ZE isomer following the trend found previously. Surprisingly, the 1 H‐6 chemical shift and 1 J (C‐6,H‐6) coupling constant are noticeably larger in the ZE isomer than in the EE isomer, although the configuration around the –CH═N– bond does not change. This paradox can be rationalized by the C–H⋯N intramolecular hydrogen bond in the ZE isomer, which is found from the quantum‐chemical calculations including Bader's quantum theory of atoms in molecules analysis. This hydrogen bond results in the increase of δ ( 1 H‐6) and 1 J (C‐6,H‐6) parameters. The effect of the C–H⋯N hydrogen bond on the 1 H shielding and one‐bond 13 C– 1 H coupling complicates the configurational assignment of the considered compound because of these spectral parameters. The 1 H, 13 C and 15 N chemical shifts of the 2‐ and 8‐(CH 3 ) 2 N groups attached to the –C(CH 3 )═N– and –CH═N– moieties, respectively, reveal pronounced difference. The ab initio calculations show that the 8‐(CH 3 ) 2 N group conjugate effectively with the π‐framework, and the 2‐(CH 3 ) 2 N group twisted out from the plane of the backbone and loses conjugation. As a result, the degree of charge transfer from the N‐2– and N‐8– nitrogen lone pairs to the π‐framework varies, which affects the 1 H, 13 C and 15 N shieldings. Copyright © 2012 John Wiley & Sons, Ltd.

Chemical shift

Coupling constant

10.1002/mrc.3828

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Structural peculiarities of configurational isomers of 1‐styrylpyrroles according to ¹Н, ¹³С and ¹⁵N NMR spectroscopy and density functional theory calculations: electronic and steric hindrance for planar structure

Magnetic Resonance in Chemistry (2013)

А. В. Афонин Igor А. Ushakov Dmitry V. Pavlov Elena Yu. Schmidt Marina Yu. Dvorko

Comparative analysis of the 1 Н and 13 С NMR data for a series of the E and Z ‐1‐styrylpyrroles, E and Z ‐1‐(1‐propenyl)pyrroles, 1‐vinylpyrroles and styrene suggests that the conjugation between the unsaturated fragments in the former compounds is reduced. This is the result of the mutual influence of the donor p–π and π–π conjugation having opposite directions. According to the NMR data combined with the density functional theory calculations, the Z isomer of 1‐styrylpyrrole has essentially a nonplanar structure because of the steric hindrance. However, the E isomer of 1‐styrylpyrrole is also an out‐of‐plane structure despite the absence of a sterical barrier for the planar one. Deviation of the E isomer from the planar structure seems to be caused by an electronic hindrance produced by a mutual influence of the p–π and π–π conjugation. The structure of the E isomer of the 2‐substituted 1‐styrylpyrroles is similar to that of the 2‐substituted 1‐vinylpyrroles. The steric effects in the Z isomer of the 2‐substituted 1‐styrylpyrroles result in the large increase of the dihedral angle between planes of the pyrrole ring and double bond. Copyright © 2013 John Wiley & Sons, Ltd.

Dihedral angle

Electronic effect

Molecular geometry

10.1002/mrc.3951

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Solvent-induced E/Z isomerization of 2-(furylmethylidene)-1-hydrazinecarbothioamide: The N–H⋅⋅⋅O intramolecular hydrogen bond as promoting factor

Journal of Molecular Structure (2020)

А. В. Афонин Dmitry V. Pavlov Alexander V. Albanov Anastasiya G. Mal’kina

Semicarbazone

Chemical shift

10.1016/j.molstruc.2020.127782

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Citations (3)