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19 results on '"Kornilov, Mikhail"'

4. The unsubstituted ortho-amidino benzoic acid: crystal structure, characterization and p K determination.

Author

Hordiyenko, Olga, Biitseva, Angelina, Kostina, Yuliya, Zubatyuk, Roman, Shishkin, Oleg, Groth, Ulrich, and Kornilov, Mikhail

Subjects
BENZOIC acid, CRYSTAL structure, BENZENEDICARBONITRILE, NUCLEAR magnetic resonance, HYDROGEN bonding
Abstract

The simplest o-amidino benzoic acid-2-(amino(imino)methyl)benzoic acid-has been isolated in 23 % yield as a side product of the reaction of phthalonitrile and ammonia along with desired 1-imino-1 H-isoindol-3-amine. This amidino acid was fully characterized by nuclear magnetic resonance, IR spectroscopy, mass spectrometry; pK values were also determined. X-ray diffraction study and quantum chemical calculations revealed that in the solid state it exists as a zwitterion that is stabilized by intermolecular hydrogen bonds. [ABSTRACT FROM AUTHOR]

Published
2017
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6. Remarkably strong polarization of amidine fragment in the crystals of 1-imino-1H-isoindol-3-amine

Author

Shishkin, Oleg V., primary, Konovalova, Irina S., additional, Zubatyuk, Roman I., additional, Palamarchuk, Gennady V., additional, Shishkina, Svitlana V., additional, Biitseva, Angelina V., additional, Rudenko, Igor V., additional, Tkachuk, Volodymyr A., additional, Kornilov, Mikhail Yu., additional, Hordiyenko, Olga V., additional, and Leszczynski, Jerzy, additional

Published
2012
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14. Remarkably strong polarization of amidine fragment in the crystals of 1-imino-1 H-isoindol-3-amine.

Author

Shishkin, Oleg, Konovalova, Irina, Zubatyuk, Roman, Palamarchuk, Gennady, Shishkina, Svitlana, Biitseva, Angelina, Rudenko, Igor, Tkachuk, Volodymyr, Kornilov, Mikhail, Hordiyenko, Olga, and Leszczynski, Jerzy

Subjects
X-ray diffraction, CHEMICAL bond lengths, AMIDINES, TAUTOMERISM, GAS phase reactions
Abstract

Results of the X-ray diffraction studies of 1-imino-1 H-isoindol-3-amine and its derivatives reveal unusual distribution of bond lengths within the NH-C=N amidine fragment in the considered crystals. In the crystal phase, single C-N bond is shorter or at most has the same length as double C=N bond, while in isolated molecules both these bonds have expected lengths, according to the calculations by MP2/6-311G(d,p) and MP2/cc-pvtz methods. It is demonstrated that so unusually strong polarization of the amidine fragment is induced by polar environment in solid state. This effect stabilizes the amino-imino tautomer of 1-imino-1 H-isoindol-3-amine, which becomes more stable than the diimino tautomer possessing the lowest energy in the gas phase. [ABSTRACT FROM AUTHOR]

Published
2013
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