Revealing the Reasons for Degeneration of Resonance-Assisted Hydrogen Bond on the Aromatic Platform: Calculations of Ortho-, Meta-, Para-Disubstituted Benzenes, and ( Z )-( E )-Ole... von Afonin, Andrei V, Rusinska-Roszak, Danuta

Volltext

Estimating the energy of intramolecular hydrogen bonds from 1H NMR and QTAIM calculations von Afonin, Andrei V, Vashchenko, Alexander V, Sigalov, Mark V

Volltext

5-(1H-Indol-3-yl)-1-methyl-3-phenyl-1,6-benzodiazocin-2(1H)-one von Belyaeva, Kseniya V., Tomilin, Denis N., Afonin, Andrei V., Trofimov, Boris A.

Volltext

1-Methylimidazole as an Organic Catalyst for [3+3]-Cyclodimerization of Acylethynylpyrroles to Bis(acylmethylidene)dipyrrolo[1,2-a:1′,2′-d]pyrazines von Belyaeva, Kseniya V., Nikitina, Lina P., Gen’, Veronika S., Tomilin, Denis N., Sobenina, Lyubov N., Afonin, Andrei V., Oparina, Ludmila A., Trofimov, Boris A.

Volltext

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 von Afonin, Andrei V, Rusinska-Roszak, Danuta

Volltext

A molecular tailoring approach - a new guide to quantify the energy of push-pull effects: a case study on ()-3-(1-pyrrol-2-yl)prop-2-enones von Afonin, Andrei V, Rusinska-Roszak, Danuta

Volltext

Benchmark calculations of intramolecular hydrogen bond energy based on molecular tailoring and function‐based approaches: Developing hybrid approach von Afonin, Andrei V., Vashchenko, Alexander V.

Volltext

Quantitative decomposition of resonance‐assisted hydrogen bond energy in β‐diketones into resonance and hydrogen bonding (π‐ and σ‐) components using molecular tailoring and functi... von Afonin, Andrei V., Vashchenko, Alexander V.

Volltext

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 von Afonin, Andrei V., Rusinska‐Roszak, Danuta

Volltext

Guide to tuning the chalcone molecular properties based on the push‐pull effect energy scale created via the molecular tailoring approach von Afonin, Andrei V., Rusinska‐Roszak, Danuta

Volltext

Digitization of the electron shell via the localized orbital locator formalism: trends in the size and electronegativity changes of atoms across the periodic table von Afonin, Andrei V., Semenov, Valentin A., Vashchenko, Alexander V.

Volltext

Quantification of hydrogen bond energy based on equations using spectroscopic, structural, QTAIM-based, and NBO-based descriptors which calibrated by the molecular tailoring approa... von Afonin, Andrei V., Rusinska-Roszak, Danuta

Volltext

Localized orbital locator as a descriptor for quantification and digital presentation of lone pairs: benchmark calculations of 4-substituted pyridines von Afonin, Andrei V, Semenov, Valentin A, Vashchenko, Alexander V

Volltext

Acylacetylenes in multiple functionalization of hydroxyquinolines and quinolones von Belyaeva, Kseniya V., Nikitina, Lina P., Afonin, Andrei V., Trofimov, Boris A.

Volltext

Catalyst-free nucleophilic substitution of hydrogen in quinoline rings by acylethynylpyrroles: stereoselective synthesis of 2-(-2-acylethenylpyrrolyl)quinolines von Belyaeva, Kseniya V, Nikitina, Lina P, Oparina, Ludmila A, Saliy, Veronika S, Tomilin, Denis N, Kuzmin, Anton V, Afonin, Andrei V, Trofimov, Boris A

Volltext

Structural studies of meso-CF3-3(5)-aryl(hetaryl)- and 3,5-diaryl(dihetaryl)-BODIPY dyes by 1H, 13C and 19F NMR spectroscopy and DFT calculations von Afonin, Andrei V., Ushakov, Igor A., Pavlov, Dmitry V., Petrova, Olga V., Sobenina, Lyubov N., Mikhaleva, Al’bina I., Trofimov, Boris A.

Volltext

Cyanoacetylenes as Triggers and Partners in KOH-Assisted Assemblies of Quinoline-Based Dihydropyrimido[1,2‑a]quinolin-3-ones on Water von Belyaeva, Kseniya V, Nikitina, Lina P, Mal’kina, Anastasiya G, Afonin, Andrei V, Vashchenko, Alexander V, Trofimov, Boris A

Volltext

KOBu t /DMSO-Mediated α-C-H Vinylation of N -Benzyl Ketimines with Acetylene Gas: Stereoselective Synthesis of ( E , Z )-2-Azadienes von Bidusenko, Ivan A, Schmidt, Elena Yu, Protsuk, Nadezhda I, Ushakov, Igor A, Vashchenko, Alexander V, Afonin, Andrei V, Trofimov, Boris A

Volltext

Estimating the energy of intramolecular hydrogen bonds from 1 H NMR and QTAIM calculations von Afonin, Andrei V, Vashchenko, Alexander V, Sigalov, Mark V

Volltext

Study of spontaneous E/Z isomerization of bis[(Z)‐cyanomethylidene]‐diazapentacyclodienedicarboxylates by 1H, 13C, and 15N NMR spectroscopy, X‐ray, and quantum chemical calculation... von Afonin, Andrei V., Vashchenko, Alexander V., Albanov, Alexander I., Nosyreva, Valentina V., Mal'kina, Anastasiya G., Trofimov, Boris A.

Volltext