Zobrazeno 1 - 10
of 58
pro vyhledávání: '"Yu. D. Orlov"'
Publikováno v:
Russian Chemical Bulletin. 70:330-335
Enthalpies of formation (ΔfH∘) for 31 radicals of the series of substituted Ph-N∙H and Ph-N∙-Ph were determined for the first time. The calculations were based on the dissociation energies of N-H bonds in the corresponding molecules and their
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::88548d27a9fffc549f00ffec5f0cc3b6
https://doi.org/10.1007/s11172-021-3089-3
https://doi.org/10.1007/s11172-021-3089-3
Publikováno v:
Journal of Structural Chemistry. 61:1845-1851
The work juxtaposes electron density distributions in N,N-dimethylaniline, its three parasubstituted derivatives, two orthosubstituted derivatives of benzoic acid, 2-[4-[(dimethylamino)-phenyl]diazenil]benzoic acid (methyl red), and benzene. Intramol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9d6c57b5ce3dc3d5b227f1deb1bf658b
https://doi.org/10.1134/s0022476620120021
https://doi.org/10.1134/s0022476620120021
Autor:
A. V. Inozemtsev, T. S. Kon’kova, E. A. Miroshnichenko, L. L. Pashchenko, Yu. N. Matyushin, Yu. D. Orlov, A. B. Vorob’ev
Publikováno v:
Russian Journal of Physical Chemistry B. 13:225-230
We consider a quantitative framework that joins together a series of key energy parameters of chemical compounds: enthalpy of formation, atomization enthalpy, bond dissociation energy, mean thermochem-ical bond energies, and radical reorganization en
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a9c174a828d3783fa9a8180807fed506
https://doi.org/10.1134/s1990793119020052
https://doi.org/10.1134/s1990793119020052
Comparison of Standard Functionals to Calculate the Properties of Molecules at the Variational Limit
Publikováno v:
Journal of Structural Chemistry. 59:1960-1966
B1LYP, B1PW91, B3LYP, BHandH, BHandHLYP, BLYP, BP, CAMY-B3LYP, HTBS, KMLYP, LCYBLYP, LCY-BP86, LCY-PBE, LDA, M06, M06-2X, M06-HF, M06L, mPBE, mPW, MPW1K, MPW1PW, O3LYP, OLYP, OPBE, OPBE0, PBE, PBE0, PBEsol, PW91, revPBE, revTPSS, RPBE, TPSS, TPSSH, X
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3f7efbb41f8bc75c5938800fefe06a79
https://doi.org/10.1134/s0022476618080279
https://doi.org/10.1134/s0022476618080279
Publikováno v:
Journal of Structural Chemistry. 59:1265-1270
The electronic structure of the homologous series of CH3(CH2)nCHCHCH2 (n = 0÷5) allyl all radicals is studied. The obtained spin density distribution is used to determine the fragment serving as the radical center. The delocalization of spin density
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::706b5f9b1b2a1b2090852e3ec065627e
https://doi.org/10.1134/s0022476618060033
https://doi.org/10.1134/s0022476618060033
Publikováno v:
Russian Journal of Physical Chemistry B. 12:965-969
The distribution of electron densities of the symmetrical branched alkanes of the types (CH3(CH2)n)3CH and (CH3(CH2)n)4C is studied using the quantum theory of atoms in molecules. The integral electronic characteristics of standard CH and C groups ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::61286dc507a333b991a6891ec2b4f3df
https://doi.org/10.1134/s1990793118060040
https://doi.org/10.1134/s1990793118060040
Publikováno v:
Journal of Physics: Conference Series. 2052:012046
A conformational analysis has been conducted, structures that make a significant contribution to properties are selected, and the partial thermodynamic functions of ibuprofen conformers are calculated. The temperature dependences of molar fractions a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f24e84791ebcb40937463e11c2170814
https://doi.org/10.1088/1742-6596/2052/1/012046
https://doi.org/10.1088/1742-6596/2052/1/012046
Publikováno v:
Journal of Physics: Conference Series. 2052:012004
The efficiency of the algorithm for the numerical solution of the Schrödinger torsion equation in the basis of Mathieu functions has been considered. The computational stability of the proposed algorithm is shown. The energies of torsion transitions
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::563d893d20997d15bd755adb06ef670b
https://doi.org/10.1088/1742-6596/2052/1/012004
https://doi.org/10.1088/1742-6596/2052/1/012004
Publikováno v:
Doklady Physical Chemistry. 477:212-215
Dissociation energies of C–N3 bonds have been determined on the basis of data on the enthalpies of formation for a series of azido nitroaromatic compounds and the enthalpies of formation of radicals. Using fundamental relationships of chemical phys
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5908bd2918abc74998ae28ca70a13d3b
https://doi.org/10.1134/s0012501617120028
https://doi.org/10.1134/s0012501617120028
Publikováno v:
Russian Physics Journal. 60:928-934
An analytical method for calculating the matrix elements of the Hamiltonian of the torsion Schrodinger equation in a basis of Mathieu functions is developed. The matrix elements are represented by integrals of the product of three Mathieu functions,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3259506d27f2c08b8c3865c76cdc472c
https://doi.org/10.1007/s11182-017-1160-1
https://doi.org/10.1007/s11182-017-1160-1