Zobrazeno 1 - 10
of 62
pro vyhledávání: '"Pankratov Alexei N."'
Autor:
Pankratov Alexei N.
Publikováno v:
Journal of the Serbian Chemical Society, Vol 89, Iss 3, Pp 349-365 (2024)
At the B3LYP/6-311++G(3df,3pd) level of theory, the spatial and electronic structure of the cyanide, cyanate and thiocyanate ambident anions has been studied. By means of the natural bond orbital (NBO) analysis and the R. F. W. Bader’s quantum theo
Externí odkaz:
https://doaj.org/article/a04ea1e75e4e40059e1f2bae6615503c
Publikováno v:
Journal of the Serbian Chemical Society, Vol 72, Iss 2, Pp 151-157 (2007)
By means of the MNDO/H, I-MNDO, MNDO/HB and MNDO/M methods, the values of the enthalpy of intramolecular hydrogen bond (IHB) formation for series of substances have been computed. The applicability of these methods for a semi-quantitative estimation
Externí odkaz:
https://doaj.org/article/95ca0ee74e7b434780f2a07e2b22124a
Publikováno v:
Journal of the Serbian Chemical Society, Vol 72, Iss 3, Pp 265-273 (2007)
By means of the HF/6-311G(d,p) method, the electronic structure of the series of organic molecules, among which are malonaldehyde, acetylacetone, thiomalonaldehyde,’the derivatives of aniline 2-XC6H4NH2, phenol 2-XC6H4OH, benzenethiol 2-XC6H4SH (X
Externí odkaz:
https://doaj.org/article/4acbeedb9f28414d8a76b9d82319c390
Autor:
Pankratov Alexei N., Khmelev Sergei S.
Publikováno v:
Journal of the Serbian Chemical Society, Vol 70, Iss 10, Pp 1183-1192 (2005)
The electronic structures of the molecules HOCN, HSCN, HNCO, HNCS and the anions OCN -, SCN - have been investigated ab initio at the RHF/6-31G(d) RHF/6-31G(d,p), MP2/6-31G(d)//RHF/6-31G(d) and MP2/6-31G(d,p)//RHF/6-31G(d,p) theory levels. The thermo
Externí odkaz:
https://doaj.org/article/5f514bcea5424965a9e2309b50cb796e
Autor:
Pankratov Alexei N., Fedotova Olga V., Barabanova Antonina V., Alyonkina Tatiana V., Eliseev Yuri Yu
Publikováno v:
Journal of the Serbian Chemical Society, Vol 69, Iss 6, Pp 421-430 (2004)
On the basis of quantum chemical (PM3 andRHF/6-31G*) study, the regioselectivity of the bromination of 1-oxo-1,2,3,4-tetrahydronaphthalene (1) and 6,7-dimethyl-1-oxo-1,2,3,4-tetrahydronaphthalene (2) at their alicyclic and aromatic fragments was quan
Externí odkaz:
https://doaj.org/article/00fd2a7101d544598bd5684f5fed6eaf
Autor:
Pankratov Alexei N., Drevko Boris I.
Publikováno v:
Journal of the Serbian Chemical Society, Vol 69, Iss 6, Pp 431-439 (2004)
An approach to the quantum chemical study of "hydride ion" transfer has been proposed, according to which the sequences of changes in ionization potentials, enthalpies and free energies of the affinities to the hydride ion, to the hydrogen atom and t
Externí odkaz:
https://doaj.org/article/9dc6c889dad04694b93f48fff05ef7a0
Autor:
Pankratov Alexei N.
Publikováno v:
Journal of the Serbian Chemical Society, Vol 67, Iss 5, Pp 339-346 (2002)
By the PM3 method, standard entropies, heats and free energies of formation for some cadmium compounds have been computed. Quantitative relationships Pexper vs, Ptheor, where P is any of the mentioned properties, have been established.
Externí odkaz:
https://doaj.org/article/f620dcd08d344434869616c8a8a33151
Publikováno v:
Journal of the Serbian Chemical Society, Vol 66, Iss 3, Pp 161-172 (2001)
Using the PM3 method, enthalpies and free energies of the gaseous-phase proton affinity (PA) have been computed for aniline and 62 of its derivatives with different kinds of electron-donor and electron-acceptor substitution in the aromatic ring an
Externí odkaz:
https://doaj.org/article/703f4a265b444a6bbfb93867864c8961
Autor:
Pankratov Alexei N.
Publikováno v:
Journal of the Serbian Chemical Society, Vol 65, Iss 1, Pp 1-13 (2000)
Using the MNDO, AM1 and PM3 methods, the dipole moments (m) of 28 tropones and 34 tropolones molecules have been computed. The potentials of the above approaches for the evaluation of m have been revealed. The correlations mexper = bmtheor have be
Externí odkaz:
https://doaj.org/article/c1602a38f0254487a1c291d3b46e0e6e
Autor:
Pankratov Alexei N., Uchaeva Inna M.
Publikováno v:
Journal of the Serbian Chemical Society, Vol 67, Iss 2, Pp 111-113 (2002)
By means of the PM3 method it has been shown that the protonation of 2-, 3 4-methoxyanilines, 4-methylthioaniline, 2-, 3-, 4-aminobenzoic acids, 2 3-, 4-nitroanilines in the gaseous phase proceeds via the amine nitrogen atom. The same result, attribu
Externí odkaz:
https://doaj.org/article/4b30f0c27fbc4742af4f3aad33b5e61d