Works by Afonin, Andrei V.

Results: 26

Extremely High RAHB Energies Quantified via a Molecular Tailoring Approach in Fused‐Ring Tropolones and Their Effect on the Electronic Structure and Optical Properties.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 17, p. 1, doi. 10.1002/jcc.70153

By:

Afonin, Andrei V.;
Rusinska‐Roszak, Danuta;
Vashchenko, Alexander V.

Publication type:

Article

Regioselective N(2)-H-functionalization of thiosemicarbazones of aromatic and heteroaromatic aldehydes with acrylonitrile.

Published in:

Synthetic Communications, 2017, v. 47, n. 2, p. 159, doi. 10.1080/00397911.2016.1257723

By:

Mal'kina, Anastasiya G.;
Nosyreva, Valentina V.;
Albanov, Alexander I.;
Afonin, Andrei V.;
Vashchenko, Alexander V.;
Amosova, Svetlana V.;
Trofimov, Boris A.

Publication type:

Article

Reaction of (Organylthio)Chloroacetylenes with Aliphatic 1,2-Dithiols: A Route to Functionalized 1,3-Dithiolanes.

Published in:

Phosphorus, Sulfur & Silicon & the Related Elements, 2004, v. 179, n. 7, p. 1355, doi. 10.1080/10426500490468164

By:

D'yachkova, Svetlana G.;
Gusarova, Nina K.;
Nikitina, Elena A.;
Afonin, Andrei V.;
Deryagina, Eleonora N.;
Russavskaya, Natal'ya V.;
Trofimov, Boris A.

Publication type:

Article

An Unexpected Cyclization During Nucleophilic Addition of 5-Mercaptoquinoline to Phenylacetylene.

Published in:

Phosphorus, Sulfur & Silicon & the Related Elements, 2004, v. 179, n. 1, p. 1, doi. 10.1080/10426500490256970

By:

Andriyankova, Ludmila V.;
Afonin, Andrei V.;
Zhivet'ev, Sergey A.;
Mal'kina, Anastasiya G.;
Trofimov, Boris A.

Publication type:

Article

1-Methylimidazole as an Organic Catalyst for [3+3]-Cyclodimerization of Acylethynylpyrroles to Bis(acylmethylidene)dipyrrolo[1,2- a :1′,2′- d ]pyrazines.

Published in:

Catalysts (2073-4344), 2022, v. 12, n. 12, p. 1604, doi. 10.3390/catal12121604

By:

Belyaeva, Kseniya V.;
Nikitina, Lina P.;
Gen', Veronika S.;
Tomilin, Denis N.;
Sobenina, Lyubov N.;
Afonin, Andrei V.;
Oparina, Ludmila A.;
Trofimov, Boris A.

Publication type:

Article

Benzo[1,4]diazocinone/Pyrrole Ensembles via the Catalyst‐Free Insertion of Pyrrolylacetylenic Ketones into Benzimidazoles.

Published in:

ChemistrySelect, 2022, v. 7, n. 48, p. 1, doi. 10.1002/slct.202204482

By:

Belyaeva, Kseniya V.;
Nikitina, Lina P.;
Gen', Veronika S.;
Saliy, Ivan V.;
Sobenina, Lyubov N.;
Afonin, Andrei V.;
Kuzmin, Anton V.;
Vashchenko, Alexander V.;
Trofimov, Boris A.

Publication type:

Article

Study of spontaneous E/ Z isomerization of bis[( Z)-cyanomethylidene]-diazapentacyclodienedicarboxylates by 1H, 13C, and 15N NMR spectroscopy, X-ray, and quantum chemical calculation data.

Published in:

Magnetic Resonance in Chemistry, 2017, v. 55, n. 6, p. 563, doi. 10.1002/mrc.4551

By:

Afonin, Andrei V.;
Vashchenko, Alexander V.;
Albanov, Alexander I.;
Nosyreva, Valentina V.;
Mal'kina, Anastasiya G.;
Trofimov, Boris A.

Publication type:

Article

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

Published in:

Magnetic Resonance in Chemistry, 2013, v. 51, n. 6, p. 339, doi. 10.1002/mrc.3951

By:

Afonin, Andrei V.;
Ushakov, Igor A.;
Pavlov, Dmitry V.;
Schmidt, Elena Yu.;
Dvorko, Marina Yu.

Publication type:

Article

Experimental and theoretical study of the intramolecular C-H···N and C-H···S hydrogen bonding effects in the 1H and 13C NMR spectra of the 2-(alkylsulfanyl)-5-amino-1-vinylpyrroles: a particular state of amine nitrogen

Published in:

Magnetic Resonance in Chemistry, 2013, v. 51, n. 7, p. 414, doi. 10.1002/mrc.3967

By:

Afonin, Andrei V.;
Pavlov, Dmitry V.;
Albanov, Alexander I.;
Tarasova, Ol'ga A.;
Nedolya, Nina A.

Publication type:

Article

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

Published in:

Magnetic Resonance in Chemistry, 2012, v. 50, n. 7, p. 502, doi. 10.1002/mrc.3828

By:

Afonin, Andrei V.;
Pavlov, Dmitry V.;
Ushakov, Igor A.;
Keiko, Natalia A.

Publication type:

Article

Comparative analysis of hydrogen bonding with participation of the nitrogen, oxygen and sulfur atoms in the 2(2′-heteroaryl)pyrroles and their trifluoroacetyl derivatives based on the 1H, 13C, 15N spectroscopy and DFT calculations

Published in:

Magnetic Resonance in Chemistry, 2008, v. 46, n. 5, p. 441, doi. 10.1002/mrc.2197

By:

Afonin, Andrei V.;
Vashchenko, Alexander V.;
Ushakov, Igor A.;
Zorina, Nadezhda V.;
Schmidt, Elena Yu.

Publication type:

Article

Bifurcated hydrogen-bonding effect on the shielding and coupling constants in trifluoroacetyl pyrroles as studied by 1H, 13C and 15N NMR spectroscopy and DFT calculations.

Published in:

Magnetic Resonance in Chemistry, 2007, v. 45, n. 3, p. 220, doi. 10.1002/mrc.1949

By:

Afonin, Andrei V.;
Ushakov, Igor A.;
Mikhaleva, Al'bina I.;
Trofimov, Boris A.

Publication type:

Article

Different types of hydrogen bonds in 2-substituted pyrroles and 1-vinyl pyrroles as monitored by 1H, 13C and 15N NMR spectroscopy and ab initio calculations.

Published in:

Magnetic Resonance in Chemistry, 2006, v. 44, n. 1, p. 59, doi. 10.1002/mrc.1727

By:

Afonin, Andrei V.;
Ushakov, Igor A.;
Sobenina, Lyubov' N.;
Stepanova, Zinaida V.;
Petrova, Ol'ga V.;
Trofimov, Boris A.

Publication type:

Article

Influence of the CH· · ·N intramolecular interaction on the spatial structures and 1H and 13C NMR parameters of heteroaryl vinyl ethers and sulfides.

Published in:

Magnetic Resonance in Chemistry, 2003, v. 41, n. 8, p. 557, doi. 10.1002/mrc.1215

By:

Andrei V. Afonin;
Igor A. Ushakov;
Svetlana Yu. Kuznetsova;
Lyudmila V. Andriyankova

Publication type:

Article

C-H···X (X = N, O, S) intramolecular interaction in 1-vinyl-2-(2′-heteroaryl)pyrroles as monitored by 1H and 13C NMR spectroscopy.

Published in:

Magnetic Resonance in Chemistry, 2002, v. 40, n. 2, p. 114, doi. 10.1002/mrc.969

By:

Afonin, Andrei V.;
Ushakov, Igor A.;
Kuznetsova, Svetlana Yu.;
Petrova, Ol'ga V.;
Schmidt, Elena Yu.;
Mikhaleva, Al'bina I.

Publication type:

Article

(Imidazol-2-yl)methyl-1,3-propanediones: Regioselective C-H Functionalization of the Imidazole Ring by Acylacetylene/Aldehyde Pairs.

Published in:

European Journal of Organic Chemistry, 2016, v. 2016, n. 6, p. 1199, doi. 10.1002/ejoc.201501617

By:

Trofimov, Boris A.;
Andriyankova, Ludmila V.;
Nikitina, Lina P.;
Belyaeva, Kseniya V.;
Mal'kina, Anastasiya G.;
Bagryanskaya, Irina Yu.;
Afonin, Andrei V.;
Ushakov, Igor A.

Publication type:

Article

Ring-Opening of Pyridines with Acylacetylenes and Water: Straightforward Access to 5-[( Z)-Acylethenyl]amino-2,4-pentadienals.

Published in:

European Journal of Organic Chemistry, 2015, v. 2015, n. 36, p. 7876, doi. 10.1002/ejoc.201501286

By:

Trofimov, Boris A.;
Andriyankova, Ludmila V.;
Belyaeva, Kseniya V.;
Nikitina, Lina P.;
Afonin, Andrei V.;
Mal'kina, Anastasiya G.

Publication type:

Article

5-(1 H -Indol-3-yl)-1-methyl-3-phenyl-1,6-benzodiazocin-2(1 H)-one.

Published in:

Molbank, 2022, v. 2022, n. 4, p. M1466, doi. 10.3390/M1466

By:

Belyaeva, Kseniya V.;
Tomilin, Denis N.;
Afonin, Andrei V.;
Trofimov, Boris A.

Publication type:

Article

Evidence for the O−H⋅⋅⋅O=C Resonance‐Assisted Hydrogen Bond in Tropolones and Quantification of its σ‐ and π‐Components Using Molecular Tailoring Approach.

Published in:

ChemPhysChem, 2024, v. 25, n. 23, p. 1, doi. 10.1002/cphc.202400698

By:

Afonin, Andrei V.;
Rusinska‐Roszak, Danuta

Publication type:

Article

Stereoselective annelation of 3-substituted imidazo[4,5-b]pyridines with cyanoacetylenic alcohols and domino rearrangement of the adducts.

Published in:

ARKIVOC: Online Journal of Organic Chemistry, 2012, p. 229

By:

Trofimov, Boris A.;
Andriyankova, Ludmila V.;
Nikitina, Lina P.;
Belyaeva, Kseniya V.;
Mal'kina, Anastasiya G.;
Dyachenko, Oleg A.;
Kazheva, Olga N.;
Chekhlov, Anatolii N.;
Afonin, Andrei V.

Publication type:

Article

Benchmark calculations of intramolecular hydrogen bond energy based on molecular tailoring and function‐based approaches: Developing hybrid approach.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 21, p. N.PAG, doi. 10.1002/qua.26001

By:

Afonin, Andrei V.;
Vashchenko, Alexander V.

Publication type:

Article

Molecular tailoring approach as tool for revealing resonance‐assisted hydrogen bond: Case study of Z‐pyrrolylenones with the NH⋯OС intramolecular hydrogen bond.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 23, p. 1596, doi. 10.1002/jcc.26960

By:

Afonin, Andrei V.;
Rusinska‐Roszak, Danuta

Publication type:

Article

Guide to tuning the chalcone molecular properties based on the push‐pull effect energy scale created via the molecular tailoring approach.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 631, doi. 10.1002/jcc.26827

By:

Afonin, Andrei V.;
Rusinska‐Roszak, Danuta

Publication type:

Article

Quantitative decomposition of resonance‐assisted hydrogen bond energy in β‐diketones into resonance and hydrogen bonding (π‐ and σ‐) components using molecular tailoring and function‐based approaches.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 13, p. 1285, doi. 10.1002/jcc.26175

By:

Afonin, Andrei V.;
Vashchenko, Alexander V.

Publication type:

Article

Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approach.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 1, p. 1, doi. 10.1007/s00894-023-05811-1

By:

Afonin, Andrei V.;
Rusinska-Roszak, Danuta

Publication type:

Article

Revealing the Reasons for Degeneration of Resonance-Assisted Hydrogen Bond on the Aromatic Platform: Calculations of Ortho-, Meta-, Para-Disubstituted Benzenes, and (Z)-(E)-Olefins.

Published in:

Molecules, 2023, v. 28, n. 2, p. 536, doi. 10.3390/molecules28020536

By:

Afonin, Andrei V.;
Rusinska-Roszak, Danuta

Publication type:

Article

Works by Afonin, Andrei V.

Extremely High RAHB Energies Quantified via a Molecular Tailoring Approach in Fused‐Ring Tropolones and Their Effect on the Electronic Structure and Optical Properties.

Regioselective N(2)-H-functionalization of thiosemicarbazones of aromatic and heteroaromatic aldehydes with acrylonitrile.

Reaction of (Organylthio)Chloroacetylenes with Aliphatic 1,2-Dithiols: A Route to Functionalized 1,3-Dithiolanes.

An Unexpected Cyclization During Nucleophilic Addition of 5-Mercaptoquinoline to Phenylacetylene.

1-Methylimidazole as an Organic Catalyst for [3+3]-Cyclodimerization of Acylethynylpyrroles to Bis(acylmethylidene)dipyrrolo[1,2- a :1′,2′- d ]pyrazines.

Benzo[1,4]diazocinone/Pyrrole Ensembles via the Catalyst‐Free Insertion of Pyrrolylacetylenic Ketones into Benzimidazoles.

Study of spontaneous E/ Z isomerization of bis[( Z)-cyanomethylidene]-diazapentacyclodienedicarboxylates by <sup>1</sup>H, <sup>13</sup>C, and <sup>15</sup>N NMR spectroscopy, X-ray, and quantum chemical calculation data.

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

Experimental and theoretical study of the intramolecular C-H···N and C-H···S hydrogen bonding effects in the <sup>1</sup>H and <sup>13</sup>C NMR spectra of the 2-(alkylsulfanyl)-5-amino-1-vinylpyrroles: a particular state of amine nitrogen

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

Comparative analysis of hydrogen bonding with participation of the nitrogen, oxygen and sulfur atoms in the 2(2′-heteroaryl)pyrroles and their trifluoroacetyl derivatives based on the <sup>1</sup>H, <sup>13</sup>C, <sup>15</sup>N spectroscopy and DFT calculations

Bifurcated hydrogen-bonding effect on the shielding and coupling constants in trifluoroacetyl pyrroles as studied by <sup>1</sup>H, <sup>13</sup>C and <sup>15</sup>N NMR spectroscopy and DFT calculations.

Different types of hydrogen bonds in 2-substituted pyrroles and 1-vinyl pyrroles as monitored by <sup>1</sup>H, <sup>13</sup>C and <sup>15</sup>N NMR spectroscopy and ab initio calculations.

Influence of the CH· · ·N intramolecular interaction on the spatial structures and <sup>1</sup>H and <sup>13</sup>C NMR parameters of heteroaryl vinyl ethers and sulfides.

C-H···X (X = N, O, S) intramolecular interaction in 1-vinyl-2-(2′-heteroaryl)pyrroles as monitored by <sup>1</sup>H and <sup>13</sup>C NMR spectroscopy.

(Imidazol-2-yl)methyl-1,3-propanediones: Regioselective C-H Functionalization of the Imidazole Ring by Acylacetylene/Aldehyde Pairs.

Ring-Opening of Pyridines with Acylacetylenes and Water: Straightforward Access to 5-[( Z)-Acylethenyl]amino-2,4-pentadienals.

5-(1 H -Indol-3-yl)-1-methyl-3-phenyl-1,6-benzodiazocin-2(1 H)-one.

Evidence for the O−H⋅⋅⋅O=C Resonance‐Assisted Hydrogen Bond in Tropolones and Quantification of its σ‐ and π‐Components Using Molecular Tailoring Approach.

Stereoselective annelation of 3-substituted imidazo[4,5-b]pyridines with cyanoacetylenic alcohols and domino rearrangement of the adducts.

Benchmark calculations of intramolecular hydrogen bond energy based on molecular tailoring and function‐based approaches: Developing hybrid approach.

Molecular tailoring approach as tool for revealing resonance‐assisted hydrogen bond: Case study of Z‐pyrrolylenones with the NH⋯OС intramolecular hydrogen bond.

Guide to tuning the chalcone molecular properties based on the push‐pull effect energy scale created via the molecular tailoring approach.

Quantitative decomposition of resonance‐assisted hydrogen bond energy in β‐diketones into resonance and hydrogen bonding (π‐ and σ‐) components using molecular tailoring and function‐based approaches.

Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approach.

Revealing the Reasons for Degeneration of Resonance-Assisted Hydrogen Bond on the Aromatic Platform: Calculations of Ortho-, Meta-, Para-Disubstituted Benzenes, and (Z)-(E)-Olefins.