Search Results - "Karasev, Nikolai M."

Molecular structure and stabilities of fumaric acid conformers: Gas phase electron diffraction (GED) and quantum-chemical studies by Vogt, Natalja, Abaev, Maxim A., Karasev, Nikolai M.

“…The molecular structure of fumaric acid was reinvestigated by the gas phase electron diffraction (GED) method because it was determined several years ago…”
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Equilibrium structure of maleic anhydride from gas-phase electron diffraction (GED) and quantum-chemical studies by Vogt, Natalja, Altova, Ekaterina P., Karasev, Nikolai M.

“…The molecular structure of maleic anhydride was reinvestigated by the gas-phase electron diffraction (GED) method because it was determined with large…”
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Flexibility of the Saturated Five-Membered Ring in 2,5-Pyrrolidinedione (Succinimide): Electron Diffraction and Quantum-Chemical Studies with Use of Vibrational Spectroscopy Data by Vogt, Natalja, Khaikin, Leonid S, Grikina, Olga E, Karasev, Nikolai M, Vogt, Jürgen, Vilkov, Lev V

“…The flexibility of succinimide molecule has been studied for the first time by quantum-chemical (at the MP2 level with up to the 6−311G(3df,2p) basis sets) and…”
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The structure and conformations of piracetam (2-oxo-1-pyrrolidineacetamide): Gas-phase electron diffraction and quantum chemical calculations by Ksenafontov, Denis N., Moiseeva, Natalia F., Khristenko, Lyudmila V., Karasev, Nikolai M., Shishkov, Igor F., Vilkov, Lev V.

“…The geometric structure of piracetam was studied by quantum chemical calculations (DFT and ab initio), gas electron diffraction (GED), and FTIR spectroscopy…”
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Molecular Structure, Conformation, and Potential to Internal Rotation of 2,6- and 3,5-Difluoronitrobenzene Studied by Gas-Phase Electron Diffraction and Quantum Chemical Calculations by Dorofeeva, Olga V, Ferenets, Anna V, Karasev, Nikolai M, Vilkov, Lev V, Oberhammer, Heinz

“…3,5-Difluoronitrobenzene (3,5-DFNB) and 2,6-difluoronitrobenzene (2,6-DFNB) have been studied by gas-phase electron diffraction (GED), MP2 ab initio, and by…”
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Molecular structures of 2-methoxyphenol and 1,2-dimethoxybenzene as studied by gas-phase electron diffraction and quantum chemical calculations by Dorofeeva, Olga V., Shishkov, Igor F., Karasev, Nikolai M., Vilkov, Lev V., Oberhammer, Heinz

“…The molecular structure and conformational properties of 2-methoxyphenol (2-MP) and 1,2-dimethoxybenzene (1,2-DMB) have been studied by gas-phase electron…”
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Structure and conformation of thioanisole: Gas electron diffraction and contradicting quantum chemical calculations by Shishkov, Igor F., Khristenko, Lyudmila V., Karasev, Nikolai M., Vilkov, Lev V., Oberhammer, Heinz

“…The geometric structure and conformational properties of thioanisole, C 6H 5SCH 3, have been studied by gas-phase electron diffraction (GED) and quantum…”
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Molecular structure, conformation, and large amplitude motion of barbituric acid as studied by gas-phase electron diffraction and quantum chemical calculations by Dorofeeva, Olga V., Marochkin, Ilya I., Karasev, Nikolai M., Shishkov, Igor F., Oberhammer, Heinz

“…B3LYP and MP2(Full) calculations with large basis sets predict the planar equilibrium structure of barbituric acid and reveal large amplitude ring puckering…”
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Use of imaging plates (IPs) in the gas-phase electron diffraction (GED) experiments on the EG-100 M apparatus. The tetrachloromethane molecule as a test object by Vogt, Natalja, Rudert, Rainer, Rykov, Anatolii N., Karasev, Nikolai M., Shishkov, Igor F., Vogt, Jürgen

“…The gas-phase electron diffraction (GED) experiment at the Moscow State University was carried out for the first time using imaging plates (IPs). The response…”
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Molecular structure, conformation, potential to internal rotation, and ideal gas thermodynamic properties of 3-fluoroanisole and 3,5-difluoroanisole as studied by gas-phase electron diffraction and quantum chemical calculations by Dorofeeva, Olga V., Vishnevskiy, Yuriy V., Rykov, Anatolii N., Karasev, Nikolai M., Moiseeva, Natalia F., Vilkov, Lev V., Oberhammer, Heinz

“…3-Fluoroanisole (3-FA) and 3,5-difluoroanisole (3,5-DFA) have been studied by gas-phase electron diffraction, ab initio (HF and MP2), and density functional…”
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