Electron density distribution in the ethylene complexes with Pd-containing bimetallic clusters

References

• Matatov-Meytal , U. and Sheintuch , M. 2005 . Activated carbon cloth-supported Pd-Cu catalyst: Application for continuous water denitrification . Catal. Today , 102–103 : 121 – 127 .
   Web of Science ®Google Scholar
• Prüsse , U. and Vorlop , K.-D. 2001 . Supported bimetallic palladium catalysts for water-phase nitrate reduction . J. Mol. Catal. A: Chem. , 173 ( 1–2 ) : 313 – 328 .
   Web of Science ®Google Scholar
• Somorjai , G. 1994 . Introduction to Surface Chemistry and Catalysis , New York : John Wiley & Sons .
   Google Scholar
• Clarke , J.K.A. 1975 . Selectivity in catalysis by alloys . Chem. Rev. , 75 ( 3 ) : 291 – 305 .
   Web of Science ®Google Scholar
• Ponec , V. and Bond , G.C. 1995 . Catalysis by Metals and Alloys , Amsterdam : Elsevier .
   Google Scholar
• Rodriguez , J.A. 1996 . Physical and chemical properties of bimetallic surfaces . Surf. Sci. Rep. , 24 ( 7–8 ) : 223 – 287 .
   Google Scholar
• Tsuji , J. 1995 . Palladium Reagents and Catalysts , New York : John Wiley & Sons .
   Google Scholar
• Heck , R.F. 1985 . Palladium Reagents in Organic Syntheses , London : Academia Press .
   Google Scholar
• Papageorgopoulos , D.C. , Keijzer , M. , Veldhuis , J.B.J. and de Bruij , F.A. 2002 . CO tolerance of Pd-rich platinum palladium carbon-supported electrocatalysts . J. Electrochem. Soc. , 149 ( 11 ) : A1400 – A1404 .
   Web of Science ®Google Scholar
• Astruc , D. 2007 . Palladium nanoparticles as effective green homogeneous and heterogeneous carbon–carbon coupling precatalysts: A unifying view . Inorg. Chem. , 46 ( 6 ) : 1884 – 1894 .
   PubMed Web of Science ®Google Scholar
• Piao , Y. , Jang , Y. , Shokouhimehr , M. , Lee , I.S. and Hyeon , T. 2007 . Facile aqueous-phase synthesis of uniform palladium nanoparticles of various shapes and sizes . Small , 3 ( 2 ) : 255 – 260 .
   PubMed Web of Science ®Google Scholar
• Ponec , V. 1983 . Catalysis by alloys in hydrocarbon reactions . Adv. Catal. , 32 : 149 – 214 .
   Web of Science ®Google Scholar
• Sachtler , W.M.H. and van Santen , R.A. 1977 . Surface composition and selectivity of alloy catalysts . Adv. Catal. , 26 : 69 – 119 .
   Google Scholar
• Yeates , R.C. and Somorjai , G.A. 1983 . The growth and alloy formation of copper on the platinum (111) and stepped (553) crystal surfaces; characterization by Leed, AES, and CO thermal desorption . Surf. Sci. , 134 : 729 – 744 .
   Web of Science ®Google Scholar
• Sachtler , W.M.H. 1981 . The second rideal lecture. What makes a catalyst selective . Faraday Disc. Chem. Soc. , 72 : 7 – 31 .
   Google Scholar
• Sousa , C. , Bertin , V. and Illas , F. 2001 . Theoretical study of the interaction of molecular hydrogen with PdCu(111) bimetallic surfaces . J. Phys. Chem. B , 105 ( 9 ) : 1817 – 1822 .
   Web of Science ®Google Scholar
• Rodrigues , J.A. 1996 . Physical and chemical properties of bimetallic surfaces . Surf. Sci. Rep. , 24 ( 7–8 ) : 223 – 287 .
   Google Scholar
• Illas , F. , Lopez , N. , Ricart , J.M. , Clotet , A. , Conesa , J.C. and Fernandez-Garcia , M. 1998 . Interaction of CO and NO with PdCu(111) surfaces . J. Phys. Chem. B , 102 ( 41 ) : 8017 – 8023 .
   Web of Science ®Google Scholar
• Fuggle , J.C. , Hillebrecht , F.U. , Zeller , R. , Zolnierek , Z. , Bennett , P.A. and Freiburg , Ch. 1982 . Electronic structure of Ni and Pd alloys. I. X-ray photoelectron spectroscopy of the valence bands . Phys. Rev. B , 27 ( 4 ) : 2145
   Web of Science ®Google Scholar
• Shishkina , S.N. , Galagan , R.L. and Minaev , B.F. 2011 . Synthesis of bimetallic nanocomposites containing Palladium and the DFT modeling of the colloids formed at the first stage of the process . Visnyk Cherkassy Univ. , 176 ( 1 ) : 12 – 19 .
   Google Scholar
• R.L. Halagan, S.N. Shishkina, and Ya.D. Korol, Pat. of Ukraine Nanostructured polymetallic composites based on Palladium with transition metals and the method of their preparation, applicant and patent owner Cherkassy National University, No. a201007343; bul. No. 13/2011
   Google Scholar
• Rodriguez , J.A. and Goodman , D.W. 1992 . Nature of the metal–metal bond in bimetallic surfaces . Science , 257 ( 5072 ) : 897 – 903 .
   PubMed Web of Science ®Google Scholar
• Triguero , L. , Pettersson , L.G.M. , Minaev , B. and Agren , H. 1998 . Spin uncoupling in surface chemisorption of unsaturated hydrocarbons . J. Chem. Phys. , 108 : 1193 – 1206 .
   Web of Science ®Google Scholar
• Triguero , L. , Wahlgren , U. , Pettersson , L.G.M. and Siegbahn . 1996 . DFT and MO calculations of atomic and molecular chemisorption energies on surface cluster models . Theor. Chim. Acta , 94 ( 5 ) : 297 – 310 .
   Google Scholar
• Ostrom , H. , Fohlisch , A. , Nyberg , M. , Weinelt , M. , Heske , C. , Pettersson , L.G.M. and Nilsson , A. 2004 . Ethylene on Cu(110) and Ni(110): Electronic structure and bonding derived from X-ray spectroscopy and theory . Surf. Sci. , 559 : 85 – 99 .
   Web of Science ®Google Scholar
• Gutdeutscha , U. , Birkenheuera , U. , Bertelb , E. , Cramerb , J. , Boettgerc , J.C. and Rösch , N. 1996 . On the adsorption site of ethylene at the Ni(110) surface: A combined experimental and theoretical study involving the unoccupied band structure . Surf. Sci. , 345 ( 3 ) : 331 – 346 .
   Web of Science ®Google Scholar
• Fahmi , A. and van Santen , R.A. 1996 . Density functional study of ethylene adsorption on palladium clusters . J. Phys. Chem. , 100 : 5676 – 5680 .
   Web of Science ®Google Scholar
• Stuve , E.M. and Madix , R.J. 1985 . Bonding and dehydrogenation of ethylene on palladium metal. Vibrational spectra and temperature-programmed reaction studies on Pd(100) . J. Phys. Chem. , 89 ( 1 ) : 105 – 112 .
   Web of Science ®Google Scholar
• Hammer , B. and Nørskov , J.K. 1995 . Why gold is the noblest of all the metals . Nature , 376 : 238 – 240 .
   Web of Science ®Google Scholar
• Raval , R. 1995 . Probing the nature of molecular chemisorption using RAIRS . Surf. Sci. , 331–333 ( A ) : 1 – 10 .
   Google Scholar
• Sheppard , N. 1988 . Vibrational spectroscopic studies of the structure of species derived from the chemisorption of hydrocarbons on metal single-crystal surfaces . Ann. Rev. Phys. Chem. , 39 : 589 – 644 .
   PubMed Web of Science ®Google Scholar
• Okuyama , H. , Kato , H. , Kawai , M. and Yoshinobu , J. 2000 . An electron energy loss spectroscopy study of resonance population in ethylene chemisorbed on Pd(110) . J. Chem. Phys. , 113 : 2866 – 2873 .
   Web of Science ®Google Scholar
• Cooper , E. and Raval , R. 1995 . Infrared studies of ethylene adsorption on Ni(111) . Surf. Sci. , 331–333 ( A ) : 94 – 99 .
   Google Scholar
• Weinelt , M. , Huber , W. , Zebisch , P. , Steinruck , H.-P. , Reichert , B. , Birkenheuer , U. and Rosch , N. 1992 . Ethylene adsorbed on Ni(110): An experimental and theoretical determination of the two-dimensional band structure . Phys. Rev. B , 46 ( 3 ) : 1675 – 1686 .
   PubMed Web of Science ®Google Scholar
• Ge , Q. and Neurock , M. 2002 . Correlation of adsorption energy with surface structure: Ethylene adsorption on Pd surfaces . Chem. Phys. Lett. , 358 ( 5–7 ) : 377 – 382 .
   Web of Science ®Google Scholar
• Watwe , R.M. , Cortright , R.D. , Mavrikakis , M. , Nørskov , J.K. and Dumesic , J.A. 2001 . Density functional theory studies of the adsorption of ethylene and oxygen on Pt(111) and Pt3Sn(111) . J. Chem. Phys. , 114 : 4663 – 4669 .
   Web of Science ®Google Scholar
• Watwe , R.M. , Cortright , R.D. , Nørskov , J.K. and Dumesic , J.A. 2000 . Theoretical studies of stability and reactivity of C2 hydrocarbon species on Pt clusters, Pt(111), and Pt(211) . J. Phys. Chem. , 104 ( 10 ) : 2299 – 2310 .
   Web of Science ®Google Scholar
• Dewar , J.S. 1951 . A review of pi-complex theory . Bull. Soc. Chim. France. , 18 : 71 – 79 .
   Google Scholar
• Chatt , J. and Duncanson , L.A. 1953 . Olefin co-ordination compounds. Part III. Infrared spectra and structure: Attempted preparation of acetylene complexes . J. Chem. Soc. , 586 : 2937 – 2939 .
   Google Scholar
• Minaev , B. and Agren , H. 1996 . Spin-catalysis phenomena . Int. J. Quant. Chem. , 57 ( 3 ) : 519 – 532 .
   Web of Science ®Google Scholar
• Minaev , B. and Agren , H. 2001 . Spin uncoupling in chemical reactions . Adv. Quant. Chem. , 40 : 191 – 211 .
   Web of Science ®Google Scholar
• Minaev , B. and Agren , H. 1999 . Spin uncoupling in molecular hydrogen activation by platinum clusters . J. Mol. Catal. A , 149 : 179 – 195 .
   Web of Science ®Google Scholar
• Minaev , B.F. 2001 . Spin effects in activation of hydrocarbons. The role of triplet states in catalysis . J. Mol. Catal. A , 171 : 53 – 72 .
   Web of Science ®Google Scholar
• Minaev , B. and Agren , H. 1999 . Spin uncoupling in ethylene activation by palladium and platinum atoms . Int. J. Quant. Chem. , 72 ( 6 ) : 581 – 596 .
   Web of Science ®Google Scholar
• Bader , R.F.W. 1994 . Atoms in Molecules: A Quantum Theory , Oxford : Clarendon Press .
   Google Scholar
• Bader , R.F.W. , Slee , T.S. , Cremer , D. and Kraka , E. 1983 . Description of conjugation and hyperconjugation in terms of electron distributions . J. Am. Chem. Soc. , 105 : 5061 – 5068 .
   Web of Science ®Google Scholar
• Cremer , D. and Kraka , E. 1984 . A description of the chemical bond in terms of local properties of electron density and energy . Croat. Chem. Acta , 57 : 1259 – 1281 .
   Web of Science ®Google Scholar
• Kraka , E. and Cremer , D. 1990 . “ Chemical implication of local features of the electron density distribution ” . In Theoretical Models of Chemical Bonding. The Concept of the Chemical Bond , Edited by: Maksic , Z.B. Vol. 2 , 453 – 542 . Heidelberg : Springer Verlag .
   Google Scholar
• Espinosa , E. , Molins , E. and Lecomte , C. 1998 . Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities . Chem. Phys. Lett. , 285 ( 3–4 ) : 170 – 173 .
   Web of Science ®Google Scholar
• Espinosa , E. , Alkorta , I. and Rozas , I. 2001 . About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions . Chem. Phys. Lett. , 336 ( 5–6 ) : 457 – 461 .
   Web of Science ®Google Scholar
• Available at http://www.webelements.com
   Google Scholar
• Anson , C.E. , Bandy , B.J. , Chesters , M.A. , Keiller , B. , Oxton , I.A. and Sheppard , N. 1983 . Vibrational spectra of ethylene and acetylene on metal surfaces – An electron energy loss study of ethylene adsorbed on Ni(110) and its carbided surface, and the use of metal-cluster analogies . J. Electron. Spectrosc. Relat. Phenom. , 29 ( 1 ) : 315 – 316 .
   Google Scholar
• Stroscio , J.A. , Bare , S.R. and Ho , W. 1984 . The chemisorption and decomposition of ethylene and acetylene on Ni(110) . Surf. Sci. , 148 ( 2–3 ) : 499 – 525 .
   Web of Science ®Google Scholar
• Weinelt , M. , Huber , W. , Zebisch , P. , Steinruck , H.-P. , Reichert , B. , Birkenheuer , U. and Rosch , N. 1992 . Ethylene adsorbed on Ni(110): An experimental and theoretical determination of the two-dimensional . Phys. Rev. B , 46 ( 3 ) : 1675 – 1686 .
   PubMed Web of Science ®Google Scholar
• Becke , A.D. 1993 . Density-functional thermochemistry. III. The role of exact exchange . J. Chem. Phys. , 98 : 5648 – 5652 .
   Web of Science ®Google Scholar
• Lee , C. , Yang , W. and Parr , R.G. 1988 . Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density . Phys. Rev. B. , 37 : 785 – 789 .
   PubMed Web of Science ®Google Scholar
• Hay , P.J. and Wadt , W.R. 1978 . Ab initio effective core potentials for molecular calculations. II. All-electron comparisons and modifications of the procedure . J. Chem. Phys. , 68 : 1978 – 1986 .
   Google Scholar
• Frisch , M.J. , Trucks , G.W. , Schlegel , H.B. , Scuseria , G.E. , Robb , M.A. , Cheeseman , J.R. , Montgomeri , J.A. , Vreven , Jr., T. , Kudin , K.N. , Burant , J.C. , Millam , J.M. , Iyengar , S.S. , Tomasi , J. , Barone , V. , Mennucci , B. , Cossi , M. , Scalmani , G. , Rega , N. , Petersson , G.A. , Nakatsuji , H. , Hada , M. , Ehara , M. , Toyota , K. , Fukuda , R. , Hasegawa , J. , Ishida , M. , Nakajima , T. , Honda , Y. , Kitao , O. , Nakai , H. , Klene , M. , Li , X. , Knox , J.E. , Hratchian , H.P. , Cross , J.B. , Adamo , C. , Jaramillo , J. , Gomperts , R. , Stratmann , R.E. , Yazyev , O. , Austin , A.J. , Cammi , R. , Pomelli , C. , Ochterski , J.W. , Ayala , P.Y. , Morokuma , K. , Voth , G.A. , Salvador , P. , Dannenberg , J.J. , Zakrzewski , V.G. , Dapprich , S. , Daniels , A.D. , Strain , M.C. , Farkas , O. , Malick , D.K. , Rabuck , A.D. , Raghavachari , K. , Foresman , J.B. , Ortiz , J.V. , Cui , Q. , Baboul , A.G. , Clifford , S. , Cioslowski , J. , Stefanov , B.B. , Liu , G. , Liashenko , A. , Piskorz , P. , Komaromi , I. , Martin , R.L. , Fox , D.J. , Keith , T. , Al-Laham , M.A. , Peng , C.Y. , Nanayakkara , A. , Challacombe , M. , Gill , P.M.W. , Johnson , B. , Chen , W. , Wong , M.W. , Gonzalez , C. and Pople , J.A. 2004 . Gaussian 03 revision C.02 , Wallingford, CT : Gaussian, Inc. .
   Google Scholar
• T.A. Keith, AIMAll (Version 10.07. 25), 2010. Available at www.aim.tkgristmill.com
   Google Scholar
• Runge , E. and Gross , E.K.U. 1984 . Density-functional theory for time-dependent systems . Phys. Rev. Lett. , 52 ( 12 ) : 997 – 1000 .
   Web of Science ®Google Scholar
• Luo , Y. , Jonsson , D. , Norman , P. , Ruud , K. , Vahtras , O. , Minaev , B. , Agren , H. , Rizzo , A. and Mikkelsen , K.V. 1998 . Some resent developments of high-order response theory . Int. J. Quant. Chem. , 70 ( 1 ) : 219 – 239 .
   Web of Science ®Google Scholar
• Bader , R.F.W. , Tang , T.H. , Tal , Y. and Biegler-Koenig , F.W. 1982 . Properties of atoms and bonds in hydrocarbon molecules . J. Am. Chem. Soc. , 104 ( 4 ) : 946 – 952 .
   Web of Science ®Google Scholar
• Bader , R.F.W. , Tang , T.H. , Tal , Y. and Biegler-Koenig , F.W. 1982 . Molecular structure and its change: Hydrocarbons . J. Am. Chem. Soc. , 104 ( 4 ) : 940 – 945 .
   Web of Science ®Google Scholar
• Jules , J.L. and Lombardi , J.R. 2003 . Toward an experimental bond order . J. Mol. Struc. Theochem. , 664–665 : 255 – 271 .
   Web of Science ®Google Scholar
• Macchi , P. and Sironi , A. 2003 . Chemical bonding in transition metal carbonyl clusters: Complementary analysis of theoretical and experimental electron densities . Coord. Chem. Rev. , 238–239 : 383 – 412 .
   Web of Science ®Google Scholar
• Firme , C.L. , Antunes , O.A.C. and Esteves , P.M. 2009 . Relation between bond order and delocalization index of QTAIM . Chem. Phys. Lett. , 468 : 129 – 133 .
   Web of Science ®Google Scholar
• Minaev , B.F. , Baryshnikov , G.V. and Minaeva , V.A. 2011 . Electronic structure and spectral properties of the triarylamine-dithienosilole dyes for efficient organic solar cells . Dyes Pigment. , 92 : 531 – 536 .
   Web of Science ®Google Scholar
• Baryshnikov , G.V. , Minaev , B.F. and Minaeva , V.A. 2011 . Stabilizing hydrogen–hydrogen interactions in cationic indopolycarbocyanine dyes . J. Struct. Chem. , 52 ( 6 ) : 1051 – 1056 .
   Web of Science ®Google Scholar