Isabel Maria de Sousa Gonçalves

Isabel S. Gonçalves obtained her undergraduate degree in applied chemistry from the Universidade Nova de Lisboa (New University of Lisbon) in 1991 and completed her PhD in the field of organometallic chemistry (synthesis, electronic and structural flexibility of Mo/W mixed ring metallocene analogues) at the Instituto Superior Técnico in 1996 under the supervision of Professor Carlos C. Romão. After post-doctoral work with Professor João Rocha at the University of Aveiro (1996-1997), she was appointed as Assistant Professor at the same University and in 2005 was promoted to Associate Professor.

Currently Isabel's research interests focus on the design, synthesis and characterization of complex material architectures at various length scales. Towards this goal, a multidisciplinary approach combining classical organometallic chemistry with inorganic materials, polymer and supramolecular chemistry is followed.

Isabel has published (or has in press) ca. 265 SCI papers, with ca. 6000 citations (h-index = 45), and 15 patents. She is on the editorial board of the Journal of Organometallic Chemistry. She has reviewed papers for the leading journals in inorganic and organometallic chemistry, e.g. Angewandte Chemie, Chemistry - A European Journal, European Journal of Inorganic Chemistry, Organometallics, New Journal of Chemistry, Advanced Synthesis & Catalysis, Journal of Molecular Catalysis A: Chemical. Isabel has been a reviewer of projects for international research agencies: Argentina (Agencia Nacional de Promocion Cientifica y Tecnologica); Poland (National Science Centre).

Tailored molecular and polymeric/hybrid oxomolybdenum catalysts: One of the group’s main research interests has been the synthesis, chemistry and catalytic properties of molecular oxomolybdenum(VI) catalysts, especially mononucelar complexes of the type [MoO₂X₂(L)] and oxo-bridged dinuclear complexes such as [Mo₂O₄(μ₂-O)X₂(L)₂] and [Mo₂O₄(μ₂-O)₂(L)₂] (examples are given in the figure below for X = Cl and L = 2-[3(5)-pyrazolyl]pyridine (pzpy)). Recently, we have studied two distinct synthetic routes to molybdenum oxide/organic assemblies with either polynuclear, polymeric or hybrid structures: (1) hydrolysis and condensation of [MoO₂Cl₂(L)] complexes; (2) oxidative decarbonation of molybdenum carbonyl complexes such as cis-[Mo(CO)₄(L)]. In related work, organotin molybdate, tungstate and vanadate coordination polymers have been prepared and characterised. Catalytic reactions of interest have encompassed the epoxidation of bio-derived olefins (e.g. limonene), the oxidation of secondary amines to nitrones, and the oxidation of sulfides (e.g., benzothiophene).

Other interests: Other lines of research include the chemistry of group VIb metallocene derivatives, metal carbonyl complexes as carbon monoxide releasing molecules, cyclodextrin and cucurbituril inclusion complexes, surface organometallic chemistry applied to ordered mesoporous (organo)silica materials, and luminescent lanthanide complexes and related photofunctional materials. In the example shown to the right, a molecularly ordered mesoporous phenylene-silica incorporating (arene)tricarbonylmolybdenum complexes was prepared and found to exhibit outstanding performance in the catalytic epoxidation of olefins. In an ongoing FCT-financed project being carried out in collaboration with researchers at the University of the Algarve, we aim to modify the performance of metallocene-based catalysts by either encapsulation within or covalent attachment to organic molecular containers such as cyclodextrins and cucurbiturils. 

Post-docs: Ana Catarina Gomes (co-supervision with Martyn Pillinger), Tatiana Ribau Amarante, Ana Sofia Bruno (co-supervision with Anabela A. Valente), Ana Luísa Costa (co-supervision with Martyn Pillinger).

Ph.D. students:  Diana Julião (supervision with Salete Balula), Lucie Nogueira (supervision with Anabela A. Valente)

MSc students: Clara Magalhães (supervision with Martyn Pillinger)

Previous PhD students: Carla D. Nunes (12/2003), José Alberto Fernandes (1/2006), Sandra Gago (3/2006), Bernardo Monteiro (3/2009), Sofia Bruno (4/2009), Ana Catarina Coelho (10/2010), Sónia Figueiredo (6/2013), Tatiana Ribau Amarante (12/2013), Ana Luísa Silva da Costa (co-supervision with Prof. Sérgio Seixas de Melo (University of Coimbra), 12/2017).

Previous post-docs: Susana S. Braga, Paula Ferreira, Cláudia Lage Pereira, Salete S. Balula and João Batista Pina.

Portuguese:

Aveiro: Profs João Rocha, Paulo Ribeiro Claro, Teresa M. Santos, Luís Carlos; Drs Martyn Pillinger, Anabela A. Valente, Filipe A. Paz, Rute A. Sá Ferreira and Paula Ferreira.
Lisbon: Profs Carlos Romão (ITQB) and Maria J. Calhorda (FC).
Algarve: Dr. André D. Lopes (UAlg).
Porto: Prof. José Enrique Borges (UP); Drs Salete S. Balula and Luís Cunha-Silva (REQUIMTE, UP).
Coimbra: Prof. Sérgio Seixas de Melo (UC).

International: Prof. Dr. Fritz E. Kühn, TU Munich, Germany; Dr. Andrey Lysenko, Taras Shevchenko National University of Kyiv.

Isabel has given lectures (L), tutorials (T) and practicals (P) in the following disciplines: 
Chemistry I (L, T & P)
Chemistry II (L, T & P)
Inorganic Chemistry Laboratories (P)
Basic Chemistry (L & T)

Present:

PTDC/QEQ-SUP/1906/2012 (principal investigator): Use of molecular containers to modify metallocene-based catalysts
PTDC/EQU-EQU/121677/2010 (participant; principal contractor = Instituto de Ciências e Tecnologias Agrárias e Agro-Alimentares - Porto): Desulfurization of fuels using green heterogeneous oxidative catalytic processes

Previous:

Principal investigator in the projects
“Synthesis and Characterization of Metal-Metal Multiply Bonded Complexes and Catalytic Applications of Solvent Stabilized Transition Metal Complexes for Polymerization of Olefins” DAAD-financed cooperation project with Prof. Klaus Koehler; (1999-2000), Nº A-15/99 
"Tailored oxomolybdenum catalysts" (POCTI/QUI/37990/2001) 
"XAFS studies of tailored oxomolybdenum catalysts," 26/2/02-28/2/02 (ESRF, CH1294, BM29) 
"XAFS studies of immobilized polymerization catalysts," 16/7/03-18/7/03 (ESRF, CH1485, BM29) 
"New oxometal compounds with tailored catalytic properties" (POCI/QUI/56109/2004)
“Immobilization of solvent-stabilized transition metal complexes in micelle-templated silicas and their applications as polymerisation initiators” DAAD-financed cooperation project with Prof. Fritz E. Kühn. (2002-2004)
"Ansa-bridged organorhenium(VII) oxides and their application as homogeneous and heterogeneous catalysts" (PTDC/QUI/71198/2006)

Co-investigator in the projects
 "Heterogenisation of photochemically and catalytically active transition metal complexes on mesoporous oxides" (POCTI/QUI/32889/99)
“Controlling the length scale through Chemie Douce: from inorganic functional materials to organic-inorganic hybrids” FCT (POCTI/CTM/46780/2002) 
"Multifunctional anionic clays" (POCTI/CTM/58507/2004)
“Organic-Inorganic mesoporous hybrid materials” (POCI/CTM/55648/2004) 
“Luminescent Lanthanide Silicate Synthesis Using Lanthanide Complexes as Structure Directing Agents” (POCI/CTM/58863/2004)

Co-investigator in the following experiments carried out at the European Synchrotron Radiation Facility (ESRF), Grenoble, France 
"EXAFS studies of mesoporous silica-grafted dimolybdenum catalysts," 14/4/00-17/4/00 (CH883, BM29) 
"EXAFS studies of mesoporous silica-grafted dioxomolybdenum(VI) complexes," 2/4/01-5/4/01 (CH1082, BM29)
"XAFS studies of hybrid organic-inorganic mesoporous materials," 16/11/03-18/11/03 (CH1603, BM29)

Co-investigator in the following experiment carried out at the Daresbury Synchrotron Radiation Source, UK
"EXAFS studies of layered double hydroxides intercalated by oxometal complexes," 26/2/07-28/2/07 (47105, Station 16.5)

Patents

“Method for treating a mammal by administration of a compound having the ability to release CO, compounds having the ability to release CO and pharmaceutical compositions thereof”. W. Haas, C. C. Romão, B. Royo, A. C. Fernandes, I. S. Gonçalves. WO 03/066067 A2, 14 August 2003. 

“Method for treating a mammal by administration of a compound having the ability to release CO, compounds having the ability to release CO and pharmaceutical compositions thereof”. W. Haas, C. C. Romão, B. Royo, A. C. Fernandes, I. S. Gonçalves. US 2004/00667261 A1, 8 April 2004. 

“Method for treating a mammal by administration of a compound having the ability to release CO". W. Haas, C. C. Romão, S. S. Rodrigues, J. D. Seixas, A. R. Pina, B. Royo, A. C. Fernandes, I. S. Gonçalves. Alfama Investigacao e Desenvolvimento de Produtos Farmaceuticos Lda. United States US 2007/0207217 A1 Sep. 6, 2007.” 

"Prevention of gastric ulcer by carbon monoxide". S. S. Rodrigues, J. D. Seixas, B. Guerreiro, N. M. P. Pereira, C. C. Romão, W. Haas, I. S. Gonçalves. US 2011/0038955 A1 Fev. 17, 2011.

Key papers

“Mixed-ring and indenyl analogues of molybdenocene and tungstenocene: preparation and characterization” J. R. Ascenso, C. G. de Azevedo, I. S. Gonçalves, E. Herdtweck, D. S. Moreno, M. Pessanha, C. C. Romão. Organometallics 14 (1995) 3901-3919.

“Ligand dependence of the indenyl ring slippage in [(eta5-Ind)MoL2(CO)2]0,+ complexes: experimental and theoretical studies” M. J. Calhorda, C. A. Gamelas, I. S. Gonçalves, E. Herdtweck, C. C. Romão, L. F. Veiros. Organometallics 17 (1998) 2597-2611. 

“Modification of beta-cyclodextrin with ferrocenyl groups by ring opening of an encapsulated [1]ferrocenophane” P. Ferreira, I. S. Gonçalves, M. Pillinger, J. Rocha, P. Santos, J. Teixeira-Dias. Organometallics 19 (2000) 1455-1457.

“Mesoporous silicas modified with dioxomolybdenum(VI) complexes: synthesis and catalysis” P. Ferreira, I. S. Gonçalves, F. E. Kühn, A. D. Lopes, M. A. Martins, M. Pillinger, A. Pina, J. Rocha, C. C. Romão, A. M. Santos, T. M. Santos, A. A. Valente. Eur. J. Inorg. Chem. (2000) 2263-2270.

“Monomer-dimer equilibria in oxo/imido complexes of heptavalent rhenium: theoretical and spectroscopic investigations” P. Gisdakis, N. Rösch, E. Bencze, J. Mink, I. S. Gonçalves, F. E. Kühn. Eur. J. Inorg. Chem. (2001) 981-991.

“Synthesis and characterisation of a RuII([14]aneS4) complex immobilized in MCM–41-type mesoporous silica” M. Pillinger, I. S. Gonçalves, A. D. Lopes, J. Madureira, P. Ferreira, A. A. Valente, T. M. Santos, J. Rocha, J. F. S. Menezes, L. D. Carlos, J. Chem. Soc., Dalton Trans. (2001) 1628-1633. 

“Interactions of cationic and neutral molybdenum complexes with beta-cyclodextrin host molecules” S. Lima, I. S. Gonçalves, P. Claro, M. Pillinger, A. D. Lopes, P. Ferreira, J. J. C. Teixeira-Dias, J. Rocha, C. C. Romão. Organometallics 20 (2001) 2191-2197.

“Stepwise hapticity changes in sequential one-electron redox reactions of indenyl-molybdenum complexes: combined electrochemical, ESR, X-Ray and theoretical studies" M. E. Stoll, P. Belanzoni, M. J. Calhorda, M. G.B. Drew, V. Félix, W. E. Geiger, C. A. Gamelas, I. S. Gonçalves, C. C. Romão, L. F. Veiros. J. Am. Chem. Soc. 123 (2001) 10595-10606.

“Mesoporous silica grafted with multiply bonded dimolybdenum cations: XAFS analysis and catalytic activity in cyclopentadiene polymerization” M. Pillinger, I. S. Gonçalves, A. D. Lopes, P. Ferreira, J. Rocha, G. Zhang, M. Schäfer, O. Nuyken, F. E. Kühn. Phys. Chem. Chem. Phys. 4 (2002) 696-702.

“New insights in the reaction of t-butylhydroperoxide with dichloro- and dimethyl(dioxo)molybdenum(VI)” M. Groarke, I. S. Gonçalves, W. A. Herrmann, F. E. Kühn. J. Organomet. Chem. 649 (2002) 108-112. 

“Octahedral bipyridine and bipyrimidine dioxomolybdenum(VI) complexes: characterization, application in catalytic epoxidation, and density functional mechanistic study” F. E. Kühn, M. Groarke, É. Bencze, E. Herdtweck, A. Prazeres, A. M. Santos, M. J. Calhorda, C. C. Romão, I. S. Gonçalves, A. D. Lopes, M. Pillinger. Chem. Eur. J. 8 (2002) 2370-2383. 

“Organotin-oxometalate coordination polymers as catalysts for the epoxidation of olefins” M. Abrantes, A. A. Valente, M. Pillinger, I. S. Gonçalves, J. Rocha, C. C. Romão. J. Catal. 209 (2002) 237-244.

“Synthesis, characterization and luminescence of beta-cyclodextrin inclusion compounds containing europium(III) and gadolinium(III) tris(beta-diketonates)” S. S. Braga, R. A. Sá Ferreira, I. S. Gonçalves, M. Pillinger, J. Rocha, J. J. C. Teixeira-Dias, L. D. Carlos. J. Phys. Chem. B, 106 (2002) 11430-11437. 

“Solid state inclusion compound of S-ibuprofen in beta-cyclodextrin: structure and characterization” S. S. Braga, I. S. Gonçalves, E. Herdtweck, J. J. C. Teixeira-Dias. New J. Chem. 27 (2003) 597-601. 

“Preparation and characterization of organotin-oxomolybdate coordination polymers and their use in sulfoxidation catalysis” M. Abrantes, A. A. Valente, M. Pillinger, I. S. Gonçalves, J. Rocha, C. C. Romão. Chem. Eur. J. 9 (2003) 2685-2695. 

“Ordered benzene-silica hybrids with molecular-scale periodicity in the walls and different mesopore sizes” N. Bion, P. Ferreira, A. Valente, I. S. Gonçalves, J. Rocha. J. Mater. Chem. 13 (2003) 1910-1913. 

“Molecular structure-activity relationship for the oxidation of organic compounds using mesoporous silica catalysts derivatized with bis(halogeno)dioxomolybdenum(VI) complexes” C. D. Nunes, A. A. Valente, M. Pillinger, J. Rocha, I. S. Gonçalves. Chem. Eur. J. 9 (2003) 4380-4390. 

-“Dichloro and dimethyl dioxomolybdenum(VI)-diazobutadiene complexes as catalysts for the epoxidation of olefins” A. A. Valente, J. Moreira, A. D. Lopes, M. Pillinger, C. D. Nunes, C. C. Romão, F. E. Kühn, I. S. Gonçalves. New J. Chem. 28 (2004) 308-313. 

“Synthesis and properties of layered double hydroxides containing ferrocenecarboxylate anions” S. Gago, M. Pillinger, T. M. Santos, J. Rocha, I. S. Gonçalves. Eur. J. Inorg. Chem. (2004) 1389-1395. (Capa da revista – ISSUE 7/2004). 

“Immobilization of oxomolybdenum species in a layered double hydroxide pillared by 2,2’-bipyridine-5,5’-dicarboxylate anions” S. Gago, M. Pillinger, A. A. Valente, T. M. Santos, J. Rocha, I. S. Gonçalves. Inorg. Chem. 43 (2004) 5422-5431.

 “Spectroscopic studies of europium(III) and gadolinium(III) tris-beta-diketonate complexes with diazabutadiene ligands” J. A. Fernandes, R. A. Sá Ferreira, M. Pillinger, L. D. Carlos, I. S. Gonçalves, P. Ribeiro-Claro. Eur. J. Inorg. Chem. (2004) 3913-3919. 

“Incorporation of a (Cyclopentadienyl)molybdenum Oxo Complex in MCM-41 and its Use as a Catalyst for Olefin Epoxidation” M. Abrantes, S. Gago, A. A. Valente, M. Pillinger, I. S. Gonçalves, T. M. Santos, J. Rocha, C. C. Romão. Eur. J. Inorg. Chem. (2004) 4914-4920. 

“Catalytic Olefin Epoxidation with Cyclopentadienyl-Molybdenum Complexes in Room Temperature Ionic Liquids” F. E. Kühn, J. Zhao, M. Abrantes, W. Sun, C. A. M. Afonso, L. C. Branco, I. S. Gonçalves, M. Pillinger, C. C. Romão. Tetrahedron Lett., 46 (2005) 47-52. 

“Synthesis and reactivity of mixed-ring indenyl complexes of molybdenocene” I. S. Gonçalves, C. A. Gamelas, C. C. L. Pereira, C. C. Romão. J. Organomet. Chem. 690 (2005) 1718-1725. 

“Inclusion of molybdenocene dichloride (Cp2MoCl2) in 2-hydroxypropyl- and trimethyl-beta-cyclodextrin: structural and biological properties” S. S. Braga, M. P. M. Marques, J. B. Sousa, M. Pillinger, J. J. C. Teixeira-Dias, I. S. Gonçalves. J. Organomet. Chem. 690 (2005) 2905-2912. 

“Highly luminescent tris(beta-diketonate)europium(III) complexes immobilized in a functionalized mesoporous silica” S. Gago, J. A. Fernandes, J. P. Rainho, R. A. Sá Ferreira, M. Pillinger, A. A. Valente, T. M. Santos, L. D. Carlos, P. J. Ribeiro-Claro, I. S. Gonçalves. Chem. Mater. 17 (2005) 5077-5084. 

“Immobilization of lanthanide ions in a pillared layered double hydroxide” S. Gago, M. Pillinger, R. A. Sá Ferreira, L. D. Carlos, T. M. Santos, I. S. Gonçalves. Chem. Mater., 17 (2005) 5803-5809. 

“Inclusion complexation of dimeric and trimeric oligo(ferrocenyldimethylsilanes) with gamma-cyclodextrin” J. A. Fernandes, S. Lima, S. S. Braga, M. Pillinger, P. Ribeiro-Claro, J. E. Rodriguez-Borges, A. D. Lopes, J. J. C. Teixeira-Dias, I. S. Gonçalves. Organometallics, 24 (2005) 5673-5677. 

“Structural studies of beta-cyclodextrin and permethylated beta-cyclodextrin inclusion compounds of cyclopentadienyl metal carbonyl complexes” S. S. Braga, F. A. Almeida Paz, M. Pillinger, J. D. Seixas, C. C. Romão, I. S. Gonçalves. Eur. J. Inorg. Chem. (2006) 1662-1669. 

“Raman and infrared spectroscopic and theoretical studies of dinuclear rhenium and osmium complexes, M2(O2CCH3)4X2 (M=Re, Os; X = Cl, Br)” L. Hajba, J. Mink, F. E. Kühn, I. S. Gonçalves. Inorg. Chim. Acta, 359 (2006) 4741-4756.

“Luminescence properties of composites made of a europium(III) complex and electroluminescent polymers with different energy gaps” J. Morgado, A. Charas, J. A. Fernandes, I. S. Gonçalves, L. D. Carlos, L. Alcácer. J. Phys. D: Appl. Phys. 39 (2006) 3582-3587. 

“Structural studies of [CpMoL2(CO)2]+ (L = NCMe, L2 = 2,2-biimidazole) complexes and their inclusion compounds with cyclodextrins” C. C. P. Pereira, S. S. Braga, F. A. Almeida Paz, M. Pillinger, J. Klinowski, I. S. Gonçalves. Eur. J. Inorg. Chem., (2006) 4278-4288.

"A combined theoretical-experimental study of the inclusion of niobocene dichloride in native and permethylated b-cyclodextrins"  C. C. L. Pereira, M. Nolasco, S. S. Braga, F. A. A. Paz, P. Ribeiro-Claro, M. Pillinger, I. S. Gonçalves. Organometallics  26 (2007) 4220-4228.

"Preparation and photophysical characterization of Zn-Al layered double hydroxides intercalated by anionic pyrene derivatives" S. Gago, T. Costa, J. Seixas de Melo, I. S. Gonçalves, M. Pillinger. J. Mater. Chem. 18 (2008) 894-904.

"An investigation of layered double hydroxides intercalated by oxomolybdenum and oxotungsten catecholate complexes"  B. Monteiro, S. Gago, F. A. Almeida Paz, R. Bilsborrow, I. S. Gonçalves, M. Pillinger. Inorg. Chem. 47 (2008) 8674-8686.

"Structural and photoluminescence studies of a europium(III) tetrakis(b-diketonate) complex with tetrabutylammonium, imidazolium, pyridinium and silica-supported imidazolium counterions" S. M. Bruno, R. A. Sá Ferreira, F. A. Almeida Paz, L. D. Carlos, M. Pillinger, P. Ribeiro-Claro, I. S. Gonçalves. Inorg. Chem. 48 (2009) 4882–4895.

“Heterometallic complexes involving iron(II) and rhenium(VII) centers, connected by μ-oxido bridge” I. S. Gonçalves, A. D. Lopes, T. R. Amarante, F. A. A. Paz, N. J. O. Silva, M. Pillinger, S. Gago, F. P. Parada, F. E. Kühn, C. C. Romão. Dalton Trans. (2009) 10199-10207.

"Investigation of molybdenum tetracarbonyl complexes as precursors to MoVI catalysts for the epoxidation of olefins" T. R. Amarante, P. Neves, A. C. Coelho, S. Gago, A. A. Valente, F. A. Almeida Paz, M. Pillinger, I. S. Gonçalves. Organometallics, 29 (2010) 883- 892.