Национальный цифровой ресурс Руконт - межотраслевая электронная библиотека (ЭБС) на базе технологии Контекстум (всего произведений: 571623)
Консорциум Контекстум Информационная технология сбора цифрового контента
Уважаемые СТУДЕНТЫ и СОТРУДНИКИ ВУЗов, использующие нашу ЭБС. Рекомендуем использовать новую версию сайта.
Журнал структурной химии

Журнал структурной химии №5 2014 (30,50 руб.)

0   0
Страниц209
ID229895
АннотацияЖурнал физико-химического профиля. Адресован специалистам, работающим в области квантовой химии, физических методов исследования, кристаллохимии, супрамолекулярной химии, структуры и свойств наноматериалов, строения жидкостей, а также широкому кругу химиков. Своеобразие журнала заключается в том, что для исследования электронного и пространственного строения химических соединений в публикуемых работах широко применяются современные физические методы, оригинальные теоретические и экспериментальные подходы. Форма публикаций - статьи, краткие сообщения, тематические обзоры по различным проблемам структурной химии. С 2004 г. Издаётся ежегодное Приложение к Журналу, в котором публикуются статьи по актуальным направлениям структурной химии. Журнал переводится на английский язык, издается и распространяется за рубежом Издательством Springer. Название англоязычного издания Journal of Structural Chemistry.
Журнал структурной химии .— Новосибирск : Издательство Сибирского отделения Российской академии наук .— 2014 .— №5 .— 209 с. — URL: https://rucont.ru/efd/229895 (дата обращения: 16.10.2021)

Предпросмотр (выдержки из произведения)

via isodesmic reactions. With NF2 and ONO2 substitution for N <...> 2, HOFs clearly decrease. Furthermore, we designed a detonation reaction for each compound and computed 'H298, the heat of explosion (Q), an <...> s of energetic materials. Computational approaches have also been employed to obtain HOFs of these de <...> rgetic density materials. COMPUTATIONAL METHODS The hybrid DFT-B3LYP, B3P86 methods with 6-311G** and 6-311++G** via isodesmic reaction were adopted for <...> 9 . 2014. . 55, 5 Fig. 1. Molecular frameworks of the corresponding compounds In equation (18), 'S298 is the entropy difference between the products and reactants at 298 K, and 'G298 is the Gibbs free energy difference between the products and reactants at 298 K. Computations were also performed using the Gaussian03 [ 22 ] package at t <...> endence on the basis set. A comparison of the values of two DFT levels (B3LYP and B3P86) shows that HOFs calculated using B3LYP are larger than those yielded by B3P8 <...> with the same basis set. There is a significant linear relationship between HOFs from the B3LYP and B3P86 methods wi <...> ts are listed in Table 3. Tables 4 and 5 show the computed values of 'E298, 'S298, 'H298, the heat of explosion (Q), and 'G298 for the detonation reaction of the corresponding comp <...> 98 in comparison to B3LYP. Moreover, a larger basis set (6311++G**) slightly increases (making more <...> P., Radom L.J. // J. Phys. Chem. – 1996. – 100, N 41. – P. 16502 – 16513. 2014. 55, 5 – . 883 – 888 UDC 541.6:548.737 INVESTIGATION OF SOLVENT EFFECTS ON THE STABILITY AND 15N NMR SHIELDING OF HALLUCINOGENIC HARMINE USING THE PCM MODEL AND NBO INTERPRETATION A. Tahan1, N. Ahmadinejad2 1 Semnan Branch, Islamic Azad University, Semnan, Iran E-mail: Arezoo.Tahan@gmail.com, A.Tahan@Semnaniau.ac.ir 2 Young Researchers and Elite Club, Shahre Rey Branch, Islamic Azad University, Tehran, Iran Received August, 10, 2013 Density functional theory (DFT) and Tomasics polarized continuum model (PCM) are applied for the investigation of the solvent structure and its dielectric constant effects on the relative stability and nuclear magnetic resonance (NMR) tensors <...> was observed in methanol. Also, the natural bond orbital (NBO) interpretation demonstrates that with an increase in the solvent dielectric constant the reso <...>
Журнал_структурной_химии_№5_2014.pdf
Стр.1
Стр.2
Стр.3
Стр.4
Стр.5
Журнал_структурной_химии_№5_2014.pdf
-   -    -  -   1960 .    55 -               -   ..         :  ,    , -,   , , ,   ..,  ..,  .., - ..,  ..        LnPO4 (Ln = Ce, Nd, Sm)  :  LnPO4 (Ln = Ce, Nd  Sm), ab initio ,  ,  ,    ..,  ..  -    -      :  ,    ,  ,     ..,  ..  - ,      N,N-  : , , ,   , N,N-, -,   ,   NH-,  , NBO-   - - 2014 868 862 855 845 - 6     5, 2014
Стр.1
Aghabozorgi F., Hamadanian M. Theoretical investigation of heat of formation and detonation performance on 1,1,3,5,5-pentanitro-1,5-bis (difluoramino)-3-azapentane substituted Keywords: density functional calculations, heat of formation, heat of explosion Tahan A., Ahmadinejad N. The investigation of solvent effects on the stability and 15N NMR shielding of hallucinogenic Harmine using PCM model and NBO interpretation Keywords: harmine, polarized continuum model (PCM), NMR, NBO interpretation      Minisini B., Messager G., Piyanzina I., Delorme N., Bardeau J.-F. Vibrational analysis of [4-[(E)-phenylazo]phenyl]ethanol based on the comparison between experimental and DFT calculated Raman spectra Keywords: Azo dye, DFT calculation, Raman spectra  ..,  ..,  ..,  ..,  ..,  ..,  ..,  ..,  ..,  ..,  ..,  ..,  ..   -     -,    :   -, , - , , EDX-, -,       ..  H2O–NH4Cl.        ?  : ,  ,   -  ..,  ..,  ..         Tl.      Tl  :  ,    , Tl+- , AgTlTe,  (vrbaite), Hg3Tl4As8Sb2S20,  (gabrielite), Tl2AgCu2As3S7,     ,  Tl+ 910 905 898 889 883 877
Стр.2
 ..,  ..    2-    :  ,  ,  , -  - ..,  ..,  ..,  ..      -(II) Na2Cu3(CuOH)2[W12O40(OH)2]·32H2O  :   , ,  ,  ,    ..,  ..,  ..  (III)   : , , ,   Fu W.-W., Zhang F.-X., Kuang D.-Z. Crystal structures of [Fe(m-NO2phtpy)2](ClO4)2 and [Fe(m-Clphtpy)2](ClO4)2 (m-NO2phtpy= 4'-(3-nitrophenyl)-2,2':6',2''-terpyridine and m-Clphtpy= 4'-(3-chlorophenyl)-2,2':6',2''terpyridine) Keywords: iron(II) compound, 4'-(3-nitrophenyl)-2,2':6',2''-terpyridine, 4'-(3-chlorophenyl)-2,2':6',2''-terpyridine, crystal structure      .., - ..,  ..,  .. ,        ([H3O][Au{S2CN(CH2)6}2][Au2{S2CN(CH2)6}4][ZnCl4]2)n  :     ,     ,   (III)-,    , -, MAS - 13C,      -  Haroon-Ur-Rashid, Naveed Umar M., Khan K., Naveed Anjum M. Relaxivity measurement of new synthesized porphyrin based magnetic resonance imaging (MRI) contrast agents Keywords: contrast agent, porphyrin, relaxivity, gadolinium, ligand 956 947 941 933 925 918
Стр.3
   ..,  ..,  ..,  ..,  ..        K0,65Rb0,35SbF4  (NH4)0,4Rb0,6SbF4       : (III) – (),  ,  ,  - 19F, 1H  ..,  ..,  ..      (2,2'-bipyH2)2[Re4Se4(CN)12] · (2,2'bipy) · 7H2O  : ,   ,  ,    -..,  ..,  ..,  ..,  .   (IV)         :  , (IV), ,   , ,  Ming C.L., Du X., Qin L., Cui G.H. Crystal structural and fluorescence properties of a twodimensional cobaltous coordination polymer containing bis(benzimidazole) ligand Keywords: 1,4-bis(5,6-dimethyl-benzimidazolyl)-2-butene, Co(II) complex, crystal structure Liu F.-L., Wang X.-P., Sun D. rystal structure of a novel cadmium sulfate coordination polymer based on multidentate 2-(3-(4-(pyridin-4-yl)phenyl)-1H-1,2,4-triazol-5-yl) pyridine ligand Keywords: coordination polymer, cadmium complex, sulfate 2-(3-(4-(pyridin-4-yl)phenyl)-1H-1,2,4-triazol-5-yl)pyridine Wang N., Huo Y. Single crystal structure of new (Z)-2-((E)-3(4-nitrophenyl)-1-ferrocenylallylidene)hydrazine carbothioamide Keywords: X-ray diffraction, monoclinic symmetry, carbothioamide, ferrocenyl Cui J., Santos I.C., Carretas J.M. Yttrium and samarium complexes with a linked 1,4,7triazacyclononane-aryloxide ancillary ligand Keywords: 1,4,7-triazacyclononane (TACN), yttrium, samarium, synthesis, crystal structures 987 983 978 973 969 966 962
Стр.4
  «     - », , 21 – 25  201 3 .  -.-.,  ..,  ..         : ,  , , ,  ,   ,   ..,  ..,  ..,  ..,  ..,  .. -  ,    ,  -  : , -,  ,  , ,  ,   ..,  ..,  ..   MoVTe(Nb)O          :   ,  , 1  2 , MoVTe(Nb)O-   ..,  ..,  ..,  ..           :  ,  , - ,      ..,  ..           :  ,  ,  , ,    ..,  ..,  ..,  ..,  ..,  ..      ,     : , , ,  ,  ,  ,  ,  ,   1031 1025 1017 1007 1000 992
Стр.5