Моделирование механизмов многомаршрутных каталитических реакций формирования и разрыва связей углерод-углерод (1090302), страница 30
Текст из файла (страница 30)
577. – 2001. – P. 1-20.163. Vosko, S.J. Accurate spin-dependent electron liquid correlation energies forlocal spin density calculations: a critical analysis /S.J. Vosko, L. Wilk, M. Nusair //Canad. J. Phys. – 1980. – V.58. – P. 1200 – 1211.164. Perdew, J.P. Generalized gradient approximation made simple /J.P. Perdew, K.Burke, M. Ernzerhof // Phys. Rev. Lett. – 1996. – V.77. – P. 3865-3868.165. Becke, A.D. Density–functional exchange–energy approximation with correctasymptotic behavior / A.D. Becke // Phys. Rev. – 1988. – V.38. – P. 3098–3100.166.
Lee, C. Development of the Colle-Salvetti correlation-energy formula into afunctional of the electron density /C. Lee, W. Yang, R.G. Parr // Phys. Rev. B. – 1988.– V.37. – P. 785-789.167. Becke, A.D. A new mixing of Hartree–Fock and local density‐functionaltheories /A.D. Becke // J. Chem. Phys. – 1993. – V.98. – P.
1372.168. Steinmann, S.N. Overcoming systematic DFT errors for hydrocarbon reactionenergies /S.N. Steinmann, M.D. Wodrich, C. Corminboeuf // Theor. Chem. Acc. –2010. – V.127. – P. 429-442.169. Laikov, D.N. A new class of atomic basis functions for accurate electronicstructure calculations of molecules /D.N. Laikov/ Chemical Physics Letters. – 2005. –V.416. – P.
116-120.170. Лайков, Д.Н. Развитие экономного подхода к расчёту молекул методомфункционала плотности и его применение к решению сложных химическихзадач: дис. … канд. физ-мат. наук / Лайков Дмитрий Николаевич. – М., 2000. –102 с.171. Лайков, Д.Н. Система квантовохимических программ "ПРИРОДА-04".Новые возможности исследования молекулярных систем с применениемпараллельных вычислений /Д.Н. Лайков, Ю.А. Устынюк // Изв. АН. Сер.
хим. –2005. – T.3. – C.804-810.259172. Gaussian 09, Revision B.2, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E.Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A.Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino,G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa,M. Ishida, T. Nakajima, Y.
Honda, O. Kitao, H. Nakai, T. Vreven, J.A. MontgomeryJr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N.Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant,S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J. E. Knox, J.B.Cross, V. Bakken, C. Adamo, J. Jaramillo, R.
Gomperts, R.E. Stratmann, O. Yazyev,A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G.Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O.Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox, Gaussian, Inc.,Wallingford CT, 2009.173. Pyykko P. Relativistic effects in structural chemistry / P.
Pyykko // Chem. Rev.– 1988. – V.88, I.3. –P. 563–594.174. Dyall, G.K. An exact separation of the spin‐free and spin‐dependent terms of theDirac-Coulomb-Breit Hamiltonian /K.G. Dyall // J. Chem. Phys. – 1994. – V.100. –P. 2118.175. Stevens, W.J. Compact effective potentials and efficient shared–exponent basissets for the first– and second–row atoms /W.J. Stevens, H.
Basch, M. Krauss // J.Chem. Phys. – 1984. – V.81. – P. 6026.176. Stevens, W.J. Relativistic compact effective potentials and efficient, shared–exponent basis sets for the third– , fourth–, and fifth–row atoms /W.J. Stevens, M.Krauss, H. Basch, P.G. Jasien // Can. J. Chem. – 1992. – V.70. – P. 612.177. Cundari, T.R. Effective core potential methods for lanthanides /T.R. Cundari,W.J. Stevens // J. Chem. Phys. – 1993.
– V.98. – P. 5555-5564.178. Рукк, Н.С. Синтез и строение комплексных соединений иодидов лантана,европия и скандия с антипирином / Н.С. Рукк, А.С. Анцышкина, Г.Г. Садиков идр.// Журнал неорганической химии. – 2009. – Т.54, №4. – C.593-596.260179. Ромм, И.П. Инфракрасные спектры и строение комплексов диацетатапалладия(II) /И.П. Ромм, Ю.Г. Носков, Т.И. Перепелкова и др. // Журн. общ.химии. – 1998. – Т.68, №5. – С. 724.180.
Кузьмина, Л.Г. Молекулярная структура четырёхъядерного кластераодновалентногопалладия[Pd2(CH3COO)2(CO)2]2/Л.Г.Кузьмина,Ю.Т.Стручков // Коорд. Химия. – 1979. – Т.5, №10. – C. 1558.181. Christiansen, A. The elucidation of reaction mechanisms by the method ofintermediates in quasi-stationary concentrations /A.
Christiansen // J. AdV. Catal. –1953. – V.5. – P. 311-353.182. Boudart, M. Thermodynamic and kinetic coupling of chain and catalyticreactions /Boudart, M. // J. Phys. Chem. – 1983. – V.87, I.15. – P. 2786-2988.183. Holstein, W.L. Application of the De Donder relation to the mechanism ofcatalytic reactions /W. L. Holstein, M. Boudart // J. Phys.
Chem. B – 1997. – V.101.– P. 9991.184. Dumesic, J.A. Analyses of reaction schemes using De Donder relations/J.A.Dumesic // J. Catal. – 1999. – V.185. – P. 496.185. Dumesic, J.A.Rates of catalytic reactions. Handbook of heterogeneouscatalysis /J.A. Dumesic, G.W. Huber, M. Boudart: Wiley-VCH Verlag GmbH & Co.– 2008. – P.
1445–1462.186. Cortright, R.D. Kinetics of heterogeneous catalytic reactions: Analysis ofreaction schemes /R.D. Cortright, J.A. Dumesic // AdV. Catal. – 2001. – V.46. –P.161.187. Campbell, C.T. Future directions and industrial perspectives micro- and macrokinetics: Their relationship in heterogeneous catalysis /C. T. Campbell // TopicsCatal. – 1994.
– V.1. – P. 353.188. Campbell, C.T. Finding the rate-determining step in a mechanism: ComparingDeDonder relations with the “Degree of Rate Control” /C.T. Campbell // J. Catal. –2001. – V.204. – P. 520.261189. Masel, R.I. Chemical kinetics and catalysis /R.I. Masel // Wiley-Interscience. –2001. – P. 968.190. Kozuch, S. A Combined kinetic−quantum mechanical model for assessment ofcatalytic cycles: Application to cross-coupling and Heck reactions /S. Kozuch, S.Shaik // J. Am. Chem.
Soc. – 2006. – V.128. – P. 3355-3365.191. Kozuch, S. Kinetic-quantum chemical model for catalytic cycles: TheHaber−Bosch process and the effect of reagent concentration /S. Kozuch, S. Shaik //J. Phys. Chem. A. – 2008.– V.112. – P. 6032.192. Kozuch, S. How to conceptualize catalytic cycles? The energetic span model /S.Kozuch, S.
Shaik // Acc. Chem. Res. – 2011. – V.44. – P. 101.193. Uhe, A. Automatic analysis of computed catalytic cycles /A. Uhe, S. Kozuch, S.Shaik // J. Comp. Chem. – 2011. – V.32, I.5. – P. 978-985.194. Kozuch, S. Is There Something New Under the Sun? Myths and Facts in theAnalysis of Catalytic Cycles / P.217-247 Ch.9 in Understanding OrganometallicReaction Mechanisms and Catalysis Experimental and Computational Tools ValentinP. Ananikov (ed) ISBN 978-3-527-33562-6 - Wiley-VCH, Weinheim195. Kozuch, S. Theoretical analysis of the catalytic cycle of a nickel cross-couplingprocess: application of the energetic span model /S.
Kozuch, S.E. Lee, S. Shaik //Organometallics. – 2009. - V.28. – P. 1303–1308.196. Ardura, D. Relative Gibbs Energies in solution through continuum models:Effect of the loss of translational degrees of freedom in bimolecular reactions onGibbs Energy Barriers /D. Ardura, R. Lopez, T.L. Sordo // J. Phys. Chem. B. – 2005.– V.109. – P. 23618–23623.197. Leung, B.O. Entropies in solution from entropies in the gas phase/B.O. Leung,D.L. Reid, D.A. Armstrong, A. Rauk // J.
Phys. Chem. A. – 2004. – V.108. – P.2720–2725.198. Braga, A.A.C. A DFT study of the full catalytic cycle of the Suzuki-Miyauracross-coupling on a model system /A.A.C. Braga, G. Ujaque, F. Maseras //Organometallics. – 2006. – V.25. – P. 3647–3658.262199. Dub, P.A. A computational study of solution equilibria of platinum-basedethylene hydroamination catalytic species including solvation and counterion effects:Proper treatment of the free energy of solvation /P.A.
Dub, R. Poli // J. Mol. Catal. A.– 2010. – V.324. – P. 89–96.200. Ananikov, V.P. Ni(acac)2/Phosphine as an Excellent Precursor of Nickel(0) forCatalytic Systems/ V.P. Ananikov, K.A. Gayduk, Z.A. Starikova, I.P. Beletskaya //Organometallics. – 2010. – 29 (21). – P. 5098–5102.201. Etienne, M.
Intramolecular C–C agostic complexes: C–C sigma interactions byanother name / M. Etienne, A.S. Weller // Chem. Soc. Rev. – 2014. – V. 43. – P. 242259.202. Solin, N. Szabó Mechanism of the η3−η1−η3 Isomerization in AllylpalladiumComplexes: Solvent Coordination, Ligand, and Substituent Effects / N. Solin, K.J.Szabó // Organometallics. – 2001. – V. 20. – P. 5464–5471203. Эфрос, И.Е. Каталитические синтезы полициклических соединений наоснове норборнадиена в присутствии никелевых катализаторов. Сообщение 7.Проблемы регио- и стерео-селективности в процессах циклоприсоединенияактивированных олефинов к норборнадиену / И.Е. Эфрос, Д.В.
Дмитриев, В.Р.Флид // Кинетика и Катализ. – 2010. – Т.51. – С. 391-395204. Ха, Нгок Тхиен. Никель-катализируемые реакции циклоприсоединенияактивированных олефинов к норборнадиену: дис. … канд. хим. наук: 02.00.04 /Ха Нгок Тхиен. ‒ М., 2013. ‒ 102 с.205. Patermarakis, G. The parallel dehydrative and dehydrogenative catalytic actionof γ-Al2O3 pure and doped by MgO: Kinetics, selectivity, time dependence ofcatalytic behaviour, mechanisms and interpretations / G. Patermarakis // AppliedCatalysis A: General. – 2003. – V.252, I.2. – P. 231-241.206.
Guvelioglu, G.H. First principles studies on the growth of small Cu clusters andthe dissociative chemisorption of H2 / G.H. Guvelioglu, P. Ma, Xiaoyi He, R. C.Forrey, H. Cheng// Physical Review B 73. – 2006. – P. 155436-1-10.263207. Подоплелова, Т.А. Каталитическая деоксигенация стеариновой кислоты вуглеводороды: дис. … канд. хим. наук: 02.00.04 / Т.А. Подоплелова. ‒ М., 2013.‒ 141 с.208. Kacprzak, K.A. DFT studies of oxidation routes for Pd9 clusters supported on γalumina / K.A. Kacprzak, I.