Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Nikolai M. Karasev"'
Publikováno v:
Journal of Molecular Structure. 987:199-205
The molecular structure of fumaric acid was reinvestigated by the gas phase electron diffraction (GED) method because it was determined several years ago assuming the existence of one conformer only. According to MP2/cc-pVTZ predictions, the molecule
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::edc999c3b0034ff5c013b59fd0fa41fb
https://doi.org/10.1016/j.molstruc.2010.09.054
https://doi.org/10.1016/j.molstruc.2010.09.054
Publikováno v:
Structural Chemistry. 22:419-425
B3LYP and MP2(Full) calculations with large basis sets predict the planar equilibrium structure of barbituric acid and reveal large amplitude ring puckering motion which is associated with envelope conformation. The potential function for this motion
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8e990cc65f4c67946eec43f8f9968b16
https://doi.org/10.1007/s11224-011-9743-x
https://doi.org/10.1007/s11224-011-9743-x
Autor:
Anatolii N. Rykov, Natalja Vogt, Igor F. Shishkov, Rainer Rudert, Jürgen Vogt, Nikolai M. Karasev
Publikováno v:
Structural Chemistry. 22:287-291
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 of the Fuji BAS-MP IPs calibrated by means of 14C standard sources was found to be linear i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::555ccb4533f6badc47724b20f88cf26d
https://doi.org/10.1007/s11224-010-9707-6
https://doi.org/10.1007/s11224-010-9707-6
Autor:
Igor F. Shishkov, L. V. Khristenko, Lev V. Vilkov, Denis N. Ksenafontov, Natalia F. Moiseeva, Nikolai M. Karasev
Publikováno v:
Journal of Molecular Structure. 984:89-95
The geometric structure of piracetam was studied by quantum chemical calculations (DFT and ab initio), gas electron diffraction (GED), and FTIR spectroscopy. Two stable mirror symmetric isomers of piracetam were found. The conformation of pyrrolidine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bd6fd6329618bc84afb5d56616b5e31c
https://doi.org/10.1016/j.molstruc.2010.09.011
https://doi.org/10.1016/j.molstruc.2010.09.011
Publikováno v:
Journal of Molecular Structure. 978:153-157
The molecular structure of maleic anhydride was reinvestigated by the gas-phase electron diffraction (GED) method because it was determined with large uncertainties in a previous study. To take into account vibrational effects, the corrections to the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::14f36499131776e5d7c167687d53cac5
https://doi.org/10.1016/j.molstruc.2010.02.037
https://doi.org/10.1016/j.molstruc.2010.02.037
Publikováno v:
Journal of Molecular Structure. 933:132-141
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 diffraction (GED) and quantum chemical calculations (B3LYP and MP2 methods with 6-31G(d,p) and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c33b8ae594dd51e692561fb034793fd5
https://doi.org/10.1016/j.molstruc.2009.06.009
https://doi.org/10.1016/j.molstruc.2009.06.009
Publikováno v:
Journal of Molecular Structure. 873:137-141
The geometric structure and conformational properties of thioanisole, C6H5SCH3, have been studied by gas-phase electron diffraction (GED) and quantum chemical calculations. The GED intensities are fitted very well with a single conformer with planar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5e442af42dad66059ddf979f98579d90
https://doi.org/10.1016/j.molstruc.2007.03.015
https://doi.org/10.1016/j.molstruc.2007.03.015
Autor:
Anatolii N. Rykov, Nikolai M. Karasev, Nina N. Makhova, Lev V. Vilkov, V. G. Zverev, Vladimir V. Kuznetsov
Publikováno v:
Russian Journal of Physical Chemistry A. 81:1639-1644
The conformational composition of 1,3,5-trimethyl-1,3,5-triazacyclohexane was studied by gas electron diffraction and quantum-chemical calculations at the density functional theory (B3LYP) and MP2 levels. Conformers with the general chair, boat, and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b4e84aeb1c0bb6b19fec14d5c3e0f7dc
https://doi.org/10.1134/s0036024407100172
https://doi.org/10.1134/s0036024407100172
Autor:
Lev V. Vilkov, Mikhail E. Gurskii, Nikolai M. Karasev, Anatolii N. Rykov, Yu. V. Vishnevskii, Yu. N. Bubnov
Publikováno v:
Russian Chemical Bulletin. 54:99-102
The main structural parameters of the triallylborane molecule having the C3 symmetry were determined by gas electron diffraction and quantum-chemical calculations at the MP2/6-31G(d,p) and B3LYP/6-31G(d,p) levels. The parameters calculated by the MP2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e65f2b295d44d19496fce267b02cc7c
https://doi.org/10.1007/s11172-005-0223-6
https://doi.org/10.1007/s11172-005-0223-6
Autor:
Olga V. Dorofeeva, Orudzh G. Nabiev, Ekaterina P. Altova, Alexander V. Mitin, Heinz Oberhammer, Nikolai M. Karasev, Lev V. Vilkov
Publikováno v:
Physical chemistry chemical physics : PCCP. 13(4)
Gas-phase electron-diffraction data and high-level quantum chemical calculations have been used to study the conformational behaviour of N-azidomethylpyrrolidine. The two most stable conformers with a relative abundance of about 80% at 298 K possess
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e6bbd23093b4a27a70317cb75170005
https://pubmed.ncbi.nlm.nih.gov/21140015
https://pubmed.ncbi.nlm.nih.gov/21140015