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Alkane C-H activation and ligand exchange on silica supported d0 metal alkylidenes: relevance to alkane metathesis

dc.contributor.authorNúñez-Zarur F
dc.contributor.authorDíaz López E
dc.contributor.authorRestrepo A.
dc.date.accessioned2022-09-14T14:33:27Z
dc.date.available2022-09-14T14:33:27Z
dc.date.created2022
dc.identifier.issn14779234
dc.identifier.urihttp://hdl.handle.net/11407/7379
dc.descriptionIn this work, we study the ligand exchange process between an alkane and a series of silica supported metal alkylidenes, which may occur by different pathways: C-H addition, σ-bond metathesis, and α-H abstraction. The results indicate that the α-H abstraction pathway is the preferred one, regardless of the catalyst and ligands. This is in contrast to the expected preference for the C-H addition route. When looking for the origin of this preference, our calculations revealed that the α-H abstraction pathway is driven by entropy, which favors the initial dissociation of the alkyl ligand from the catalyst.eng
dc.language.isoeng
dc.publisherNLM (Medline)
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85128800120&doi=10.1039%2fd2dt00434h&partnerID=40&md5=d529f3fd1e7d82a35709d2cefc9b1527
dc.sourceDalton transactions (Cambridge, England : 2003)
dc.titleAlkane C-H activation and ligand exchange on silica supported d0 metal alkylidenes: relevance to alkane metathesis
dc.typeArticle
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.publisher.programCiencias Básicas
dc.type.spaArtículo
dc.identifier.doi10.1039/d2dt00434h
dc.relation.citationvolume51
dc.relation.citationissue16
dc.relation.citationstartpage6416
dc.relation.citationendpage6426
dc.publisher.facultyFacultad de Ciencias Básicas
dc.affiliationNúñez-Zarur, F., Facultad de Ciencias Básicas, Universidad de Medellín, 050026 Medellín, Colombia
dc.affiliationDíaz López, E., Departament de Química, Universitat Autònoma de Barcelona, 08193 Cerdanyola del Vallès, Spain
dc.affiliationRestrepo, A., Instituto de Química, Universidad de Antioquia, Calle 70 N° 52-21, 050010 Medellín, Colombia
dc.relation.referencesCopéret, C. 7003290017; C-H bond activation and organometallic intermediates on isolated metal centers on oxide surfaces (2010) Chemical Reviews, 110 (2), pp. 656-680. Cited 330 times. DOI: 10.1021/cr900122p
dc.relation.referencesRascón, F., Copéret, C. 36989687100;7003290017; Alkylidene and alkylidyne surface complexes: Precursors and intermediates in alkane conversion processes on supported single-site catalysts (2011) Journal of Organometallic Chemistry, 696 (25), pp. 4121-4131. Cited 23 times. DOI: 10.1016/j.jorganchem.2011.07.015
dc.relation.referencesBalcells, D., Clot, E., Eisenstein, O. 6507701447;6701677394;7005543321; C-H Bond activation in transition metal species from a computational perspective (2010) Chemical Reviews, 110 (2), pp. 749-823. Cited 838 times. DOI: 10.1021/cr900315k
dc.relation.referencesCopéret, C., Comas-Vives, A., Conley, M.P., Estes, D.P., Fedorov, A., Mougel, V., Nagae, H., Núnez-Zarur, F., Zhizhko, P.A. 7003290017;16400568100;55453884700;42461277600;57193263650;35102991200;37561887500;23398125100;30568011800; Surface Organometallic and Coordination Chemistry toward Single-Site Heterogeneous Catalysts: Strategies, Methods, Structures, and Activities (2016) Chemical Reviews, 116 (2), pp. 323-421. Cited 456 times. DOI: 10.1021/acs.chemrev.5b00373
dc.relation.referencesSkubic, L., Sovdat, J., Teran, N., Huš, M., Kopač, D., Likozar, B. 57220196441;57220196692;57220194879;55193836200;49863495300;15080792600; Ab initio multiscale process modeling of ethane, propane and butane dehydrogenation reactions: A review (2020) Catalysts, 10 (12), art. no. 1405, pp. 1-24. Cited 12 times. DOI: 10.3390/catal10121405
dc.relation.referencesHu, Z.-P., Yang, D., Wang, Z., Yuan, Z.-Y. 56651353300;57190659339;57844859500;7401477110; State-of-the-art catalysts for direct dehydrogenation of propane to propylene (2019) Chinese Journal of Catalysis, 40 (9), pp. 1233-1254. Cited 83 times. DOI: 10.1016/S1872-2067(19)63360-7
dc.relation.referencesSamantaray, M.K., D'Elia, V., Pump, E., Falivene, L., Harb, M., Ould Chikh, S., Cavallo, L., Basset, J.-M. 14047350500;57216485896;36952048300;54400904800;22979524500;24344810300;56465514800;35468661900; The Comparison between Single Atom Catalysis and Surface Organometallic Catalysis (2020) Chemical Reviews, 120 (2), pp. 734-813. Cited 113 times. DOI: 10.1021/acs.chemrev.9b00238
dc.relation.referencesPasha, F.A., Cavallo, L., Basset, J.M. 6508385699;56465514800;35468661900; Mechanism of n-butane hydrogenolysis promoted by Ta-hydrides supported on silica (2014) ACS Catalysis, 4 (6), pp. 1868-1874. Cited 21 times. DOI: 10.1021/cs5001703
dc.relation.referencesNorsic, S., Larabi, C., Delgado, M., Garron, A., De Mallmann, A., Santini, C., Szeto, K.C., Basset, J.-M., Taoufik, M. 6506662247;35102605200;57197393390;6506196257;57213535067;7004397543;15072403500;35468661900;55919111800; Low temperature hydrogenolysis of waxes to diesel range gasoline and light alkanes: Comparison of catalytic properties of group 4, 5 and 6 metal hydrides supported on silica-alumina (2012) Catalysis Science and Technology, 2 (1), pp. 215-219. Cited 32 times. DOI: 10.1039/c1cy00256b
dc.relation.referencesChabanas, M., Vidal, V., Copéret, C., Thivolle-Cazat, J., Basset, J.-M. 6603544715;7006001343;7003290017;57189700735;35468661900; Low-temperature hydrogenolysis of alkanes catalyzed by a silica- supported tantalum hydride complex, and evidence for a mechanistic switch from group IV to group V metal surface hydride complexes (2000) Angewandte Chemie - International Edition, 39 (11), pp. 1962-1965. Cited 69 times. DOI: 10.1002/1521-3773(20000602)39:11<1962
dc.relation.referencesVidal, V., Théolier, A., Thivolle-Cazat, J., Basset, J.-M. 7006001343;6603291201;57189700735;35468661900; Metathesis of alkanes catalyzed by silica-supported transition metal hydrides (1997) Science, 276 (5309), pp. 99-102. Cited 251 times. DOI: 10.1126/science.276.5309.99
dc.relation.referencesBasset, J.-M., Copéret, C., Soulivong, D., Taoufik, M., Thivolle Cazat, J. 35468661900;7003290017;6602221409;55919111800;57189700735; Metathesis of alkanes and related reactions (2010) Accounts of Chemical Research, 43 (2), pp. 323-334. Cited 191 times. DOI: 10.1021/ar900203a
dc.relation.referencesSzeto, K.C., Hardou, L., Merle, N., Basset, J.-M., Thivolle-Cazat, J., Papaioannou, C., Taoufik, M. 15072403500;30467706700;8419948000;35468661900;57189700735;36143337800;55919111800; Selective conversion of butane into liquid hydrocarbon fuels on alkane metathesis catalysts (2012) Catalysis Science and Technology, 2 (7), pp. 1336-1339. Cited 24 times. DOI: 10.1039/c2cy20150j
dc.relation.referencesRendón, N., Blanc, F., Copéret, C. 6507952870;57213368290;7003290017;Well-defined silica supported metallocarbenes: Formation and reactivity (2009) Coordination Chemistry Reviews, 253 (15-16), pp. 2015-2020. Cited 19 times. DOI: 10.1016/j.ccr.2008.11.018
dc.relation.referencesPelletier, J.D.A., Basset, J.-M. 56284730100;35468661900; Catalysis by Design: Well-Defined Single-Site Heterogeneous Catalysts (2016) Accounts of Chemical Research, 49 (4), pp. 664-677. Cited 264 times. DOI: 10.1021/acs.accounts.5b00518
dc.relation.referencesSamantaray, M.K., Dey, R., Kavitake, S., Basset, J.-M. 14047350500;24066639500;54402984500;35468661900; New concept of C–H and C–C bond activation via surface organometallic chemistry (2016) Topics in Organometallic Chemistry, 56, pp. 155-188. Cited 2 times. DOI: 10.1007/3418_2015_139
dc.relation.referencesSamantaray, M.K., Pump, E., Bendjeriou-Sedjerari, A., D'Elia, V., Pelletier, J.D.A., Guidotti, M., Psaro, R., Basset, J.-M. 14047350500;36952048300;57196329862;57216485896;56284730100;7005369738;7003823616;35468661900; Surface organometallic chemistry in heterogeneous catalysis (2018) Chemical Society Reviews, 47 (22), pp. 8403-8437. Cited 90 times. DOI: 10.1039/c8cs00356d
dc.relation.referencesCopéret, C., Maury, O., Thivolle-Cazat, J., Basset, J.-M. 7003290017;6701642607;57189700735;35468661900; σ-bond metathesis of alkanes on a silica-supported tantalum(v) alkyl alkylidene complex: First evidence for alkane cross-metathesis (2001) Angewandte Chemie - International Edition, 40 (12), pp. 2331-2334. Cited 82 times. DOI: 10.1002/1521-3773(20010618)40:12<2331
dc.relation.referencesBasset, J.M., Copéret, C., Lefort, L., Maunders, B.M., Maury, O., Le Roux, E., Saggio, G., Soignier, S., Soulivong, D., Sunley, G.J., Taoufik, M., Thivolle-Cazat, J. 35468661900;7003290017;36055145400;6507819897;6701642607;8887881700;6603939893;8604455300;6602221409;6602256778;55919111800;57189700735; Primary products and mechanistic considerations in alkane metathesis (2005) Journal of the American Chemical Society, 127 (24), pp. 8604-8605. Cited 115 times. DOI: 10.1021/ja051679f
dc.relation.referencesSoignier, S., Taoufik, M., Le Roux, E., Saggio, G., Dablemont, C., Baudouin, A., Lefebvre, F., De Mallmann, A., Thivolle-Cazat, J., Basset, J.-M., Sunley, G., Maunders, B.M. 8604455300;55919111800;8887881700;6603939893;9250740700;6602190695;7103150681;57213535067;57189700735;35468661900;6602256778;6507819897; Tantalum hydrides supported on MCM-41 mesoporous silica: Activation of methane and thermal evolution of the tantalum-methyl species (2006) Organometallics, 25 (7), pp. 1569-1577. Cited 78 times. DOI: 10.1021/om050609e
dc.relation.referencesMaury, O., Lefort, L., Vidal, V., Thivolle-Cazat, J., Basset, J.-M. 6701642607;36055145400;7006001343;57189700735;35468661900; Revisiting the metathesis of 13C-monolabeled ethane (2010) Organometallics, 29 (23), pp. 6612-6614. Cited 14 times. DOI: 10.1021/om100542k
dc.relation.referencesNúñez-Zarur, F., Solans-Monfort, X., Restrepo, A. 23398125100;57188662773;23009980500; Mechanistic Insights into Alkane Metathesis Catalyzed by Silica-Supported Tantalum Hydrides: A DFT Study (2017) Inorganic Chemistry, 56 (17), pp. 10458-10473. Cited 12 times. DOI: 10.1021/acs.inorgchem.7b01464
dc.relation.referencesMazar, M.N., Al-Hashimi, S., Bhan, A., Cococcioni, M. 43861613900;23110028300;7103189488;6602788006;Alkane metathesis by tantalum metal hydride on ferrierite: A computational study (2011) Journal of Physical Chemistry C, 115 (20), pp. 10087-10096. Cited 11 times. DOI: 10.1021/jp200756e
dc.relation.referencesBlanc, F., Copéret, C., Thivolle-Cazat, J., Basset, J.-M. 57213368290;7003290017;57189700735;35468661900; Alkane metathesis catalyzed by a well-defined silica-supported Mo imido alkylidene complex: [(≡SiO)Mo(=NAr)(=CHtBu)(CH2tBu)] (2006) Angewandte Chemie - International Edition, 45 (37), pp. 6201-6203. Cited 50 times. DOI: 10.1002/anie.200602171
dc.relation.referencesBlanc, F., Thivolle-Cazat, J., Basset, J.-M., Copéret, C. 57213368290;57189700735;35468661900;7003290017; Structure-reactivity relationship in alkane metathesis using well-defined silica-supported alkene metathesis catalyst precursors (2008) Chemistry - A European Journal, 14 (29), pp. 9030-9037. Cited 30 times. DOI: 10.1002/chem.200800864
dc.relation.referencesDíaz, E., Restrepo, A., Núñez-Zarur, F. 57195254185;23009980500;23398125100; Reactivity of a Silica-Supported Mo Alkylidene Catalyst toward Alkanes: A DFT Study on the Metathesis of Propane (2018) Organometallics, 37 (13), pp. 2023-2036. Cited 5 times. DOI: 10.1021/acs.organomet.8b00090
dc.relation.referencesRichens, D.T. 7003866406; Ligand substitution reactions at inorganic centers (2005) Chemical Reviews, 105 (6), pp. 1961-2002. Cited 257 times. DOI: 10.1021/cr030705u
dc.relation.referencesRotzinger, F.P. 6701551394; Treatment of substitution and rearrangement mechanisms of transition metal complexes with quantum chemical methods (2005) Chemical Reviews, 105 (6), pp. 2003-2037. Cited 165 times. DOI: 10.1021/cr030715v
dc.relation.referencesDufaud, V., Niccolai, G.P., Thivolle-Cazat, J., Basset, J.-M. 6603637917;6602315166;57189700735;35468661900; Surface Organometallic Chemistry of Inorganic Oxides: The Synthesis and Characterization of (≡SiO)Ta(=CHC(CH3)3)(CH2C(CH3)3)2and (≡SiO)2Ta(=CHC(CH3)3)(CH2C(CH3)3) (1995) Journal of the American Chemical Society, 117 (15), pp. 4288-4294. Cited 81 times. DOI: 10.1021/ja00120a010
dc.relation.referencesLefort, L., Chabanas, M., Maury, O., Meunier, D., Copéret, C., Thivolle-Cazat, J., Basset, J.-M. 36055145400;6603544715;6701642607;35830254000;7003290017;57189700735;35468661900; Versatility of silica used as a ligand: Effect of thermal treatments of silica on the nature of silica-supported alkyl tantalum species (2000) Journal of Organometallic Chemistry, 593-594, pp. 96-100. Cited 63 times. DOI: 10.1016/S0022-328X(99)00396-4
dc.relation.referencesChabanas, M., Quadrelli, E.A., Fenet, B., Copéret, C., Thivolle-Cazat, J., Basset, J.-M., Lesage, A., Emsley, L. 6603544715;6602267367;6603887441;7003290017;57189700735;35468661900;26643127100;7006595359; Molecular insight into surface organometallic chemistry through the combined use of 2D HETCOR solid-state NMR spectroscopy and silsesquioxane analogues (2001) Angewandte Chemie - International Edition, 40 (23), pp. 4493-4496. Cited 74 times. DOI: 10.1002/1521-3773(20011203)40:23<4493
dc.relation.referencesBlanc, F., Copéret, C., Thivolle-Cazat, J., Basset, J.-M., Lesage, A., Emsley, L., Sinha, A., Schrock, R.R. 57213368290;7003290017;57189700735;35468661900;26643127100;7006595359;12759045600;36042306800; Surface versus molecular siloxy ligands in well-defined olefin metathesis catalysts: [{(RO)3SiO}Mo(=NAr)(=CHtBu)(CH2tBu)] (2006) Angewandte Chemie - International Edition, 45 (8), pp. 1216-1220. Cited 145 times. DOI: 10.1002/anie.200503205
dc.relation.referencesRhers, B., Salameh, A., Baudouin, A., Quadrelli, E.A., Taoufik, M., Copéret, C., Lefebvre, F., Basset, J.-M., Solans-Monfort, X., Eisenstein, O., Lukens, W.W., Lopez, L.P.H., Sinha, A., Schrock, R.R. 6503963813;22981366900;6602190695;6602267367;55919111800;7003290017;7103150681;35468661900;35465693500;7005543321;6701837723;57214393467;12759045600;36042306800; A well-defined, silica-supported tungsten imido alkylidene olefin metathesis catalyst (2006) Organometallics, 25 (15), pp. 3554-3557. Cited 140 times. DOI: 10.1021/om060279d
dc.relation.referencesBlanc, F., Berthoud, R., Salameh, A., Basset, J.-M., Copéret, C., Singh, R., Schrock, R.R. 57213368290;24342715800;22981366900;35468661900;7003290017;55496952100;36042306800; Dramatic improvements of well-defined silica supported Mo-based olefin metathesis catalysts by tuning the N-containing ligands (2007) Journal of the American Chemical Society, 129 (27), pp. 8434-8435. Cited 77 times. DOI: 10.1021/ja073095e
dc.relation.referencesBlanc, F., Thivolle-Cazat, J., Basset, J.-M., Copéret, C., Hock, A.S., Tonzetich, Z.J., Schrock, R.R. 57213368290;57189700735;35468661900;7003290017;7003547991;6508244893;36042306800; Highly active, stable, and selective well-defined silica supported Mo imido olefin metathesis catalysts (2007) Journal of the American Chemical Society, 129 (5), pp. 1044-1045. Cited 78 times. DOI: 10.1021/ja068249p
dc.relation.referencesBlanc, F., Basset, J.-M., Copéret, C., Sinha, A., Tonzetich, Z.J., Schrock, R.R., Solans-Monfort, X., Clot, E., Eisenstein, O., Lesage, A., Emsley, L. 57213368290;35468661900;7003290017;12759045600;6508244893;36042306800;35465693500;6701677394;7005543321;26643127100;7006595359; Dynamics of silica-supported catalysts determined by combining solid-state NMR spectroscopy and DFT calculations (2008) Journal of the American Chemical Society, 130 (18), pp. 5886-5900. Cited 85 times. DOI: 10.1021/ja077749v
dc.relation.referencesHalbert, S., Copéret, C., Raynaud, C., Eisenstein, O. 6761046100;7003290017;57225462114;7005543321; Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d0 Olefin Metathesis Catalysts (2016) Journal of the American Chemical Society, 138 (7), pp. 2261-2272. Cited 73 times. DOI: 10.1021/jacs.5b12597
dc.relation.referencesJia, H.-P., Gouré, E., Solans-Monfort, X., Llop Castelbou, J., Chow, C., Taoufik, M., Eisenstein, O., Quadrelli, E.A. 55972137900;23467012500;35465693500;56781559200;37016102500;55919111800;7005543321;6602267367; Hydrazine N-N Bond Cleavage over Silica-Supported Tantalum-Hydrides (2015) Inorganic Chemistry, 54 (24), pp. 11648-11659. Cited 6 times. DOI: 10.1021/acs.inorgchem.5b01541
dc.relation.referencesSolans-Monfort, X., Chow, C., Gouré, E., Kaya, Y., Basset, J.-M., Taoufik, M., Quadrelli, E.A., Eisenstein, O. 35465693500;37016102500;23467012500;37665315700;35468661900;55919111800;6602267367;7005543321; Successive heterolytic cleavages of H2 achieve N2 splitting on silica-supported tantalum hydrides: A DFT proposed mechanism (2012) Inorganic Chemistry, 51 (13), pp. 7237-7249. Cited 32 times.DOI: 10.1021/ic300498b
dc.relation.referencesSolans-Monfort, X., Copéret, C., Eisenstein, O. 35465693500;7003290017;7005543321; Shutting down secondary reaction pathways: The essential role of the pyrrolyl ligand in improving silica supported d0-ML4 alkene metathesis catalysts from DFT calculations (2010) Journal of the American Chemical Society, 132 (22), pp. 7750-7757. Cited 108 times. DOI: 10.1021/ja101597s
dc.relation.referencesLeduc, A.-M., Salameh, A., Soulivong, D., Chabanas, M., Basset, J.-M., Copéret, C., Solans-Monfort, X., Clot, E., Eisenstein, O., Böhm, V.P.W., Röper, M. 22980288900;22981366900;6602221409;6603544715;35468661900;7003290017;35465693500;6701677394;7005543321;15836394900;57190726701; β-H transfer from the metallacyclobutane: A key step in the deactivation and byproduct formation for the well-defined silica-supported rhenium alkylidene alkene metathesis catalyst (2008) Journal of the American Chemical Society, 130 (19), pp. 6288-6297. Cited 82 times. DOI: 10.1021/ja800189a
dc.relation.referencesSchinzel, S., Chermette, H., Copéret, C., Basset, J.-M. 23669360800;16475499000;7003290017;35468661900; Evaluation of the carbene hydride mechanism in the carbon-carbon bond formation process of alkane metathesis through a DFT study (2008) Journal of the American Chemical Society, 130 (25), pp. 7984-7987. Cited 32 times. DOI: 10.1021/ja800474h
dc.relation.referencesSolans-Monfort, X., Filhol, J.-S., Copéret, C., Eisenstein, O. 35465693500;6701530335;7003290017;7005543321; Structure, spectroscopic and electronic properties of a well defined silica supported olefin metathesis catalyst, [(≡SiO)Re(≡CR)(=CHR)(CH 2R)], through DFT periodic calculations: Silica is just a large siloxy ligand (2006) New Journal of Chemistry, 30 (6), pp. 842-850. Cited 75 times. DOI: 10.1039/b603426h
dc.relation.referencesPoater, A., Solans-Monfort, X., Clot, E., Copéret, C., Eisenstein, O. 8533443400;35465693500;6701677394;7003290017;7005543321; DFT calculations of d0 M(NR)(CHtBu)(X)(Y) (M = Mo, W; R = CPh3, 2,6-iPr-C6H3; X and y = CH 2tBu, OtBu, OSi(OtBu)3) olefin metathesis catalysts: Structural, spectroscopic and electronic properties (2006) Dalton Transactions, (25), pp. 3077-3087. Cited 46 times. DOI: 10.1039/b604481f
dc.relation.referencesPerdew, J.P., Wang, Y. 7003854511;7601495940; Accurate and simple analytic representation of the electron-gas correlation energy (1992) Physical Review B, 45 (23), pp. 13244-13249. Cited 21273 times. DOI: 10.1103/PhysRevB.45.13244
dc.relation.referencesBecke, A.D. 6603569107; Density-functional thermochemistry. III. The role of exact Exchange (1993) The Journal of Chemical Physics, 98 (7), pp. 5648-5652. Cited 87433 times. DOI: 10.1063/1.464913
dc.relation.referencesFrisch, M.J. (2009) Gaussian 09, Revision A.02. Cited 27787 times.
dc.relation.referencesAndrae, D., Häußermann, U., Dolg, M., Stoll, H., Preuß, H. 6603278476;7003474581;7006471779;7102728553;22968732600; Energy-adjusted ab initio pseudopotentials for the second and third row transition elements (1990) Theoretica Chimica Acta, 77 (2), pp. 123-141. Cited 6709 times. DOI: 10.1007/BF01114537
dc.relation.referencesBergner, A., Dolg, M., Küchle, W., Stoll, H., Preuß, H. 7004640726;7006471779;6507181038;7102728553;22968732600; Ab initio energy-adjusted pseudopotentials for elements of groups 13-17 (1993) Molecular Physics, 80 (6), pp. 1431-1441. Cited 2450 times. DOI: 10.1080/00268979300103121
dc.relation.referencesHöllwarth, A., Böhme, M., Dapprich, S., Ehlers, A.W., Gobbi, A., Jonas, V., Köhler, K.F., Stegmann, R., Veldkamp, A., Frenking, G. 24301661800;8779782600;6603155043;57195311494;57197521586;7003816859;55709717600;7006781662;15068879300;7005542571; A set of d-polarization functions for pseudo-potential basis sets of the main group elements AlBi and f-type polarization functions for Zn, Cd, Hg (1993) Chemical Physics Letters, 208 (3-4), pp. 237-240. Cited 843 times. DOI: 10.1016/0009-2614(93)89068-S
dc.relation.referencesEhlers, A.W., Böhme, M., Dapprich, S., Gobbi, A., Höllwarth, A., Jonas, V., Köhler, K.F., Stegmann, R., Veldkamp, A., Frenking, G. 57195311494;8779782600;6603155043;57197521586;24301661800;7003816859;55709717600;7006781662;15068879300;7005542571; A set of f-polarization functions for pseudo-potential basis sets of the transition metals ScCu, YAg and LaAu (1993) Chemical Physics Letters, 208 (1-2), pp. 111-114. Cited 1895 times. DOI: 10.1016/0009-2614(93)80086-5
dc.relation.referencesHehre, W.J., Ditchfield, K., Pople, J.A. 6701532143;23038560600;7004570825; Self-consistent molecular orbital methods. XII. Further extensions of gaussian-type basis sets for use in molecular orbital studies of organic molecules (1972) The Journal of Chemical Physics, 56 (5), pp. 2257-2261. Cited 13012 times. DOI: 10.1063/1.1677527
dc.relation.referencesHariharan, P.C., Pople, J.A. 7006790435;7004570825; The influence of polarization functions on molecular orbital hydrogenation energies (1973) Theoretica Chimica Acta, 28 (3), pp. 213-222. Cited 13887 times. DOI: 10.1007/BF00533485
dc.relation.referencesFrisch, M.J., Pople, J.A., Binkley, J.S. 7103226570;7004570825;7005947852; Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets (1984) The Journal of Chemical Physics, 80 (7), pp. 3265-3269. Cited 7131 times. DOI: 10.1063/1.447079
dc.relation.referencesKrishnan, R., Binkley, J.S., Seeger, R., Pople, J.A. 35571239200;7005947852;57197473971;7004570825; Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions (1980) The Journal of Chemical Physics, 72 (1), pp. 650-654. Cited 13710 times. DOI: 10.1063/1.438955
dc.relation.referencesGrimme, S., Ehrlich, S., Goerigk, L. 7005335032;36054376800;25824896900; Effect of the damping function in dispersion corrected density functional theory (2011) Journal of Computational Chemistry, 32 (7), pp. 1456-1465. Cited 10634 times. DOI: 10.1002/jcc.21759
dc.relation.referencesGrimme, S., Antony, J., Ehrlich, S., Krieg, H. 7005335032;7007172729;36054376800;36054714700; A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu (2010) Journal of Chemical Physics, 132 (15), art. no. 154104, . Cited 24262 times. DOI: 10.1063/1.3382344
dc.relation.referencesChai, J.-D., Head-Gordon, M. 7202678968;7004976399; Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections (2008) Physical Chemistry Chemical Physics, 10 (44), pp. 6615-6620. Cited 7795 times. DOI: 10.1039/b810189b
dc.relation.referencesWaterman, R. 20435219700; σ-bond metathesis: A 30-year retrospective (2013) Organometallics, 32 (24), pp. 7249-7263. Cited 174 times. DOI: 10.1021/om400760k
dc.relation.referencesLin, Z. 7404230177; Current understanding of the σ-bond metathesis reactions of LnMR + R′-H → LnMR′ + R-H (2007) Coordination Chemistry Reviews, 251 (17-20), pp. 2280-2291. Cited 104 times. DOI: 10.1016/j.ccr.2006.11.006
dc.relation.referencesRyu, H., Park, J., Kim, H.K., Park, J.Y., Kim, S.-T., Baik, M.-H. 57203155592;55909439200;56780723600;56988288700;57196228230;7006971328; Pitfalls in Computational Modeling of Chemical Reactions and How to Avoid Them (2018) Organometallics, 37 (19), pp. 3228-3239. Cited 75 times. DOI: 10.1021/acs.organomet.8b00456
dc.relation.referencesNinković, D.B., Moncho, S., Petrović, P.V., Zarić, S.D., Hall, M.B., Brothers, E.N. 36668941000;25629873800;36669384000;7003298553;56661359300;6701731698; Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control (2017) Inorganic Chemistry, 56 (15), pp. 9264-9272. Cited 6 times. DOI: 10.1021/acs.inorgchem.7b01340
dc.relation.referencesGordon, C.P., Copéret, C.57195232826;7003290017; Metal Alkyls with Alkylidynic Metal-Carbon Bond Character: Key Electronic Structures in Alkane Metathesis Precatalysts (2020) Angewandte Chemie - International Edition, 59 (18), pp. 7035-7041. Cited 7 times. DOI: 10.1002/anie.201915557
dc.relation.referencesWatson, L.A., Eisenstein, O. 7202470014;7005543321; Entropy explained: The origin of some simple trends (2002) Journal of Chemical Education, 79 (10), p. 1269. Cited 92 times. DOI: 10.1021/ed079p1269
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