Cristina Trujillo Del Valle

Search results

• 2024

  Computational design for enantioselective CO₂ capture: asymmetric frustrated Lewis pairs in epoxide transformations

  Ferrer, M., Iribarren, I., Renningholtz, T., Alkorta, I. & Trujillo, C., 2024, In: Beilstein Journal of Organic Chemistry. 20, p. 2668-2681 14 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Frustrated Lewis Pairs 100%
  • Carbon Dioxide 100%
  • Epoxide 100%
  • Carbon Dioxide Capture 100%
  • Enantiomer 100%

• Computational Design of Bidentate Hypervalent Iodine Catalysts in Halogen Bond‐Mediated Organocatalysis

  O'Brien, J., Melnyk, N., Lee, R. S., James, M. & Trujillo, C., 8 Jul 2024, (E-pub ahead of print) In: ChemPhysChem.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Catalysis 100%
  • Oxidation Reaction 100%
  • Catalyst Activity 100%
  • Organocatalysis 100%
  • Electronic Property 50%

• Computational Insights into Cinchona-Based Phase Transfer Catalysis for Asymmetric Conjugate Cyanation

  Iribarren, I., Ferrer, M., Alkorta, I. & Trujillo, C., 1 Oct 2024, In: European Journal of Organic Chemistry. 27, 37, 12 p., e202400329.

  Research output: Contribution to journal › Article › peer-review

• Computational methods for investigating organic radical species

  Renningholtz, T., Lim, E. R. X., James, M. J. & Trujillo, C., 14 Aug 2024, In: Organic and Biomolecular Chemistry. 22, 30, p. 6166-6173 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Organic Radical 100%
  • Redox Potential 33%
  • Density Functional Theory 33%
  • Dissociation Energy 33%
  • Stabilization Energy 33%

• Insights into the Palladium(II)-Catalyzed Wacker-Type Oxidation of Styrene with Hydrogen Peroxide and tert-Butyl Hydroperoxide

  Mu, M., Walker, K. L., Sánchez-Sanz, G., Waymouth, R. M., Trujillo, C., Muldoon, M. J. & García-Melchor, M., 2 Feb 2024, In: ACS Catalysis. 14, 3, p. 1567–1574 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Tert-Butyl Hydroperoxide 100%
  • Palladium 100%
  • Hydrogen Peroxide 100%
  • Styrene 100%
  • Alkene 33%

• Oxenoid Reactivity Enabled by Targeted Photoactivation of Periodate

  Bossonnet, A., Garner, R. A., O'Brien, J., Trujillo, C. & Trowbridge, A. D., 5 Dec 2024, In: Angewandte Chemie International Edition.

  Research output: Contribution to journal › Article › peer-review

• Revisiting ion-pair interactions in phase transfer catalysis: from ionic compounds to real catalyst systems

  Iribarren, I., Mates-Torres, E. & Trujillo, C., 21 Jan 2024, In: Dalton Transactions . 53, 3, p. 1322-1335 14 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Ionic Compound 100%
  • Ion Pair 100%
  • Phase Transfer Catalysis 100%
  • Catalysis 100%
  • Phase-Transfer Catalyst 20%
• 2023

  Aryne-Enabled C-N Arylation of Anilines

  Sephton, T., Charitou, A., Trujillo Del Valle, C., Large, J. M., Butterworth, S. & Greaney, M., 4 Dec 2023, In: Angewandte Chemie. International Edition. 62, 49, 7 p., e202310583.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Arylation 100%
  • Metallocene 100%
  • Transfer Reaction 100%
  • Reactive Intermediate 100%
  • Aryne 100%

• Evolution of design approaches in asymmetric organocatalysis over the last decade

  Melnyk, N., Garcia, M. R., Iribarren, I. & Trujillo, C., 1 Mar 2023, In: Tetrahedron Chem. 5, 100035.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Organocatalysis 100%

• Halogen-Bond-Based Organocatalysis Unveiled: Computational Design and Mechanistic Insights

  Melnyk, N., Garcia, M. R. & Trujillo, C., 1 Dec 2023, In: ACS Catalysis. 13, 23, p. 15505-15515 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Organocatalysis 100%
  • Structure 50%
  • Donor 50%
  • Electronic Property 50%

• Influence of Lewis acids on the symmetric SN2 reaction

  Iribarren, I., Trujillo Del Valle, C., Sanchez Sanz, G., Hénon, E., Elguero, J. & Alkorta, I., 5 Aug 2023, In: Theoretical Chemistry Accounts. 142, 8, 81.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Lewis Acid 100%
  • Non-Covalent Interactions 66%
  • Hydrogen Chloride 33%
  • Electron Density 33%

• Simultaneous Hydrogen Bonds with Different Binding Modes: The Acceptor "Rules" but the Donor "Chooses"

  Garcia, M. R., Iribarren, I., Rozas, I. & Trujillo, C., 13 Apr 2023, In: Chemistry-A European Journal. 29, 21, 2 p., e202300717.

  Research output: Contribution to journal › Editorial › peer-review

  Open Access

  • Hydrogen Bond 100%

• Traceless Thioacid-Mediated Radical Cyclization of 1,6-Dienes

  Lynch, D. M., Nolan, M. D., Williams, C., Van Dalsen, L., Calvert, S. H., Dénès, F., Trujillo, C. & Scanlan, E. M., 21 Jul 2023, In: Journal of Organic Chemistry. 88, 14, p. 10020-10026 7 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Occurrence in Nature 100%
  • Radical Cyclization 100%
  • Thioester 100%
  • Cyclic Structure 100%
  • Thiol 100%
• 2022

  Application of 2D EXSY and qNMR Spectroscopy for Diastereomeric Excess Determination Following Chiral Resolution of β-Lactams

  McLoughlin, E. C., O'Brien, J. E., Trujillo, C., Meegan, M. J. & O'Boyle, N. M., 2022, (Accepted/In press) In: ChemistryOpen.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Diastereomer 100%
  • Lactam 100%
  • Chirality in Separations 100%
  • 2D Exchange Spectroscopy 100%
  • Enantiopurity 25%

• Catalyst design within asymmetric organocatalysis

  Iribarren, I., Garcia, M. R. & Trujillo, C., 1 Nov 2022, In: Wiley Interdisciplinary Reviews: Computational Molecular Science. 12, 6, e1616.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Catalyst Design 100%
  • Organocatalysis 100%
  • Quantum Chemistry 25%
  • Catalysis 25%

• Catalytic, asymmetric azidations at carbonyls: achiral and meso-anhydride desymmetrisation affords enantioenriched γ-lactams

  Smith, S. N., Trujillo, C. & Connon, S. J., 21 Jul 2022, In: Organic and Biomolecular Chemistry. 20, 32, p. 6384-6393 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Anhydride 100%
  • Lactam 100%
  • Azide 66%
  • Amino Acid 33%
  • Cinchona Alkaloid 33%

• Efficiency and Suitability when Exploring the Conformational Space of Phase-Transfer Catalysts

  Iribarren, I. & Trujillo, C., 28 Nov 2022, In: Journal of Chemical Information and Modeling. 62, 22, p. 5568-5580 13 p.

  Research output: Contribution to journal › Article › peer-review

• Mechanistic Insights into the Organocatalytic Kinetic Resolution of Oxazinones through Alcoholysis

  Trujillo, C., Cronin, S. A. & Connon, S. J., 21 Jan 2022, In: European Journal of Organic Chemistry. 2022, 3, e202100818.

  Research output: Contribution to journal › Article › peer-review

  • Amino Acid 100%
  • Alcoholysis 100%
  • Organocatalysis 100%
  • Density Functional Theory 50%

• Theoretical Perspectives in Organocatalysis

  Melnyk, N., Iribarren, I., Mates-Torres, E. & Trujillo, C., 18 Oct 2022, In: Chemistry - A European Journal. 28, 58, e202201570.

  Research output: Contribution to journal › Review article › peer-review

  Open Access

  • Organocatalysis 100%
  • Catalyst Design 33%
• 2021

  An Insight into Non-Covalent Interactions on the Bicyclo[1.1.1]pentane Scaffold

  Grover, N., Flanagan, K. J., Trujillo, C., Kingsbury, C. J. & Senge, M. O., 19 Feb 2021, In: European Journal of Organic Chemistry. 2021, 7, p. 1113-1122 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Non-Covalent Interactions 100%
  • Pentane 100%
  • X Ray Analysis 100%
  • Functional Groups 10%
  • Structure Determination 10%

• Discovery of a photochemical cascade process by flow-based interception of isomerising alkenes

  Di Filippo, M., Trujillo, C., Sánchez-Sanz, G., Batsanov, A. S. & Baumann, M., 7 Aug 2021, In: Chemical Science. 12, 29, p. 9895-9901 7 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Alkene 100%
  • Chemical Reactivity 50%
  • Complex Reaction Mechanisms 50%
  • X-Ray Crystallography 50%

• Evaluation of Electron Density Shifts in Noncovalent Interactions

  Iribarren, I., Sánchez-Sanz, G., Alkorta, I., Elguero, J. & Trujillo, C., 10 Jun 2021, In: Journal of Physical Chemistry A. 125, 22, p. 4741-4749 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Interaction Energy 100%
  • Electron Density 100%
  • Cooperative 50%
  • Good Correlation 50%
  • Calorific Value 50%

• Front Cover: Reactivity of Coinage Metal Hydrides for the Production of H2 Molecules (ChemistryOpen 8/2021)

  Iribarren, I., Elguero, J., Sanchez Sanz, G., Alkorta, I. & Trujillo Del Valle, C., Aug 2021, In: ChemistryOpen.

  Research output: Contribution to journal › Article › peer-review

• Reactivity of Coinage Metal Hydrides for the Production of H₂ Molecules

  Iribarren, I., Sánchez-Sanz, G., Elguero, J., Alkorta, I. & Trujillo, C., 1 Aug 2021, In: ChemistryOpen. 10, 8, p. 722-723 2 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Reactant 100%
  • Schr Dinger Equation 100%
  • Starting Point 100%
  • Metal Hydride 100%
  • Metallic Compound 100%
• 2020

  Anion recognition by neutral and cationic iodotriazole halogen bonding scaffolds

  Iribarren, I., Sánchez-Sanz, G. & Trujillo, C., 12 Feb 2020, In: Molecules. 25, 4, 798.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Binding Energy 100%
  • Density Functional Theory 50%
  • Hydroxyl 50%
  • Lone-Pair Electron 50%
  • Halide 50%

• Dual-binding conjugates of diaromatic guanidines and porphyrins for recognition of G-quadruplexes

  Grover, J., Trujillo, C., Saad, M., Emandi, G., Stipaničev, N., Bernhard, S. S. R., Guédin, A., Mergny, J. L., Senge, M. O. & Rozas, I., 7 Aug 2020, In: Organic and Biomolecular Chemistry. 18, 29, p. 5617-5624 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Porphyrin 100%
  • Guanine Quadruplex 100%
  • Guanidine Derivative 100%
  • Carbon Tetrachloride 20%
  • Double Stranded DNA 20%

• Improving phase-transfer catalysis by enhancing non-covalent interactions

  Iribarren, I. & Trujillo, C., 7 Oct 2020, In: Physical Chemistry Chemical Physics. 22, 37, p. 21015-21021 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Non-Covalent Interactions 100%
  • Phase Transfer Catalysis 100%
  • Gibbs Free Energy 50%
  • Complexation 50%
  • Purity 50%

• Interaction between trinuclear regium complexes of pyrazolate and anions, a computational study

  Alkorta, I., Elguero, J., Trujillo, C. & Sánchez-Sanz, G., 1 Nov 2020, In: International Journal of Molecular Sciences. 21, 21, p. 1-17 17 p., 8036.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Pyrazole 100%
  • Energetics 50%
  • Fluorine Ion 50%
  • Møller-Plesset Perturbation Theory 50%
  • Metal Atom 50%

• Regium bonds between silver(I) pyrazolates dinuclear complexes and lewis bases (N₂, OH₂, NCH, SH₂, NH₃, PH₃, CO and CNH)

  Alkorta, I., Trujillo, C., Sánchez-Sanz, G. & Elguero, J., 24 Feb 2020, In: Crystals. 10, 2, p. 1-16 16 p., 137.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Complexation 100%
  • Silver 100%
  • Ammonia 100%
  • Lewis Base 100%
  • Structure 33%

• Rivalry between Regium and Hydrogen Bonds Established within Diatomic Coinage Molecules and Lewis Acids/Bases

  Sánchez-Sanz, G., Trujillo, C., Alkorta, I. & Elguero, J., 17 Nov 2020, In: ChemPhysChem. 21, 22, p. 2557-2563 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Lewis Acid 100%
  • Hydrogen Bond 100%
  • Donor 50%
  • Hydrogen Chloride 50%
  • Ammonia 50%

• The Lewis acidities of gold(I) and gold(III) derivatives: a theoretical study of complexes of AuCl and AuCl₃

  Trujillo, C., Sánchez-Sanz, G., Elguero, J. & Alkorta, I., 1 Oct 2020, In: Structural Chemistry. 31, 5, p. 1909-1918 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Structure 100%
  • CCSD 100%
  • Dissociation Energy 100%
  • Dihydrogen 100%
  • Cyclopropane 100%
• 2019

  Catalytic Asymmetric γ-Lactam Synthesis from Enolisable Anhydrides and Imines

  Collar, A. G., Trujillo, C., Lockett-Walters, B., Twamley, B. & Connon, S. J., 28 May 2019, In: Chemistry - A European Journal. 25, 30, p. 7275-7279 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Imine 100%
  • Anhydride 100%
  • Lactam 100%
  • Density Functional Theory 33%
  • Enantioselectivity 33%

• Cooperative effects in weak interactions: Enhancement of tetrel bonds by intramolecular hydrogen bonds

  Trujillo, C., Alkorta, I., Elguero, J. & Sánchez-Sanz, G., 16 Jan 2019, In: Molecules. 24, 2, 308.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Hydroxyl Group 100%
  • Germanium 100%
  • Lewis Base 100%
  • Fluorine Atom 50%
  • Silyl 50%

• Cyclohexane-Based Scaffold Molecules Acting as Anion Transport, Anionophores, via Noncovalent Interactions

  Sánchez-Sanz, G. & Trujillo, C., 28 May 2019, In: Journal of Chemical Information and Modeling. 59, 5, p. 2212-2217 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Cyclohexane 100%
  • Density 100%
  • Carrier Concentration 100%
  • Solvation 100%
  • Density Functional Theory 50%

• Durability of steel joints with ductile adhesive subjected to fatigue tests

  Enciso, B., Paz, E., Trujillo, C., Abenojar, J. & Martínez, M. A., 2019, Proceedings of the 7th International Conference on Fracture Fatigue and Wear, FFW 2018. Abdel Wahab, M. (ed.). Pleiades journals, p. 458-463 6 p. (Lecture Notes in Mechanical Engineering).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

  • Joints (Structural Components) 100%
  • Mechanical Fatigue Test 100%
  • Polysiloxane 100%
  • Polyurethane 100%
  • Polyurethan 50%

• Front Cover: Theoretical Investigation of Cyano‐Chalcogen Dimers and Their Importance in Molecular Recognition (ChemPhysChem 23/2019)

  Previtali, V., Sanchez Sanz, G. & Trujillo, C., 3 Dec 2019, In: ChemPhysChem. p. 3163 1 p.

  Research output: Contribution to journal › Article › peer-review

• Highly Enantio- and Diastereoselective Catalytic Asymmetric Tamura Cycloaddition Reactions

  Collar, A. G., Trujillo, C. & Connon, S. J., 28 May 2019, In: Chemistry - A European Journal. 25, 30, p. 7270-7274 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Haloketone 100%

• Modulating intramolecular chalcogen bonds in aromatic (thio)(seleno)phene-based derivatives

  Trujillo, C., Rozas, I., Elguero, J., Alkorta, I. & Sánchez-Sanz, G., 14 Nov 2019, In: Physical Chemistry Chemical Physics. 21, 42, p. 23645-23650 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Chalcogen 100%
  • Rigidity 100%
  • Selenium 33%

• Planarity or Nonplanarity: Modulating Guanidine Derivatives as α₂-Adrenoceptors Ligands

  Trujillo, C., Flood, A., Sánchez-Sanz, G., Twamley, B. & Rozas, I., 28 May 2019, In: Journal of Chemical Information and Modeling. 59, 5, p. 2479-2486 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Guanidine 100%
  • Guanidinium 100%
  • Thiazole 66%
  • Rotamers 33%
  • Lipophilicity 33%

• Sequestration of CO₂ by Phosphatrane Molecules

  Sánchez-Sanz, G., Alkorta, I., Elguero, J. & Trujillo, C., 3 Dec 2019, In: ChemPhysChem. 20, 23, p. 3195-3200 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Electronic Property 100%
  • Oxygen Atom 100%
  • Electron Donor 100%
  • Solvent Effect 100%
  • Møller-Plesset Perturbation Theory 100%

• The base-catalysed Tamura cycloaddition reaction: Calculation, mechanism, isolation of intermediates and asymmetric catalysis

  Lockett-Walters, B., Trujillo, C., Twamley, B. & Connon, S., 25 Sept 2019, In: Chemical Communications. 55, 75, p. 11283-11286 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Asymmetric Catalysis 100%
  • Base 100%
  • Alkene 50%
  • Alkyne 50%
  • Anhydride 50%

• Theoretical Investigation of Cyano-Chalcogen Dimers and Their Importance in Molecular Recognition

  Previtali, V., Sánchez-Sanz, G. & Trujillo, C., 3 Dec 2019, In: ChemPhysChem. 20, 23, p. 3186-3194 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Molecular Recognition 100%
  • Chalcogen 100%
  • Carrier Concentration 100%
  • Complexation 100%
  • Dipole-Dipole Interaction 100%

• The Steglich Rearrangement of 2-Oxindole Derivatives Promoted by Anion-based Nucleophilic Catalysis

  Trujillo, C., Litvajova, M., Cronin, S. A., Craig, R. & Connon, S. J., 21 Aug 2019, In: ChemCatChem. 11, 16, p. 3776-3780 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Oxindole 100%
  • Nucleophilic Catalysis 100%
  • Steglich Rearrangement 100%
  • Enolates 33%
  • Density Functional Theory 33%

• Understanding Regium Bonds and their Competition with Hydrogen Bonds in Au₂:HX Complexes

  Sánchez-Sanz, G., Trujillo, C., Alkorta, I. & Elguero, J., 17 Jun 2019, In: ChemPhysChem. 20, 12, p. 1552-1552 1 p.

  Research output: Contribution to journal › Commentary/debate › peer-review

  Open Access

  • Ireland 100%
  • Hydrogen Bond 100%
  • Front Cover 100%
  • Spain 50%

• Understanding Regium Bonds and their Competition with Hydrogen Bonds in Au₂:HX Complexes

  Sánchez-Sanz, G., Trujillo, C., Alkorta, I. & Elguero, J., 17 Jun 2019, In: ChemPhysChem. 20, 12, p. 1572-1580 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Density Functional Theory 100%
  • CCSD 100%
  • Attractive Force 100%
  • Chemical Shift 100%
  • Binding Energy 100%
• 2018

  Catalytic Asymmetric Cycloadditions between Aldehydes and Enolizable Anhydrides: Cis-Selective Dihydroisocoumarin Formation

  Aiello, M. L., Farid, U., Trujillo, C., Twamley, B. & Connon, S. J., 21 Dec 2018, In: Journal of Organic Chemistry. 83, 24, p. 15499-15511 13 p.

  Research output: Contribution to journal › Article › peer-review

  • Dihydroisocoumarins 100%

• Effect of isouronium/guanidinium substitution on the efficacy of a series of novel anti-cancer agents

  Previtali, V., Trujillo, C., Amet, R., Zisterer, D. M. & Rozas, I., 2018, In: MedChemComm. 9, 4, p. 735-743 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Anticarcinogen 100%
  • Guanidine 100%
  • Breast Cancer 50%
  • Adenosine Triphosphate 50%
  • Leukemia 33%

• Improvement of Anion Transport Systems by Modulation of Chalcogen Interactions: The influence of solvent

  Sánchez-Sanz, G. & Trujillo, C., 8 Feb 2018, In: Journal of Physical Chemistry A. 122, 5, p. 1369-1377 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Chalcogen 100%
  • Thiophene 100%
  • Nitrogen Atom 16%
  • Solvent Effect 16%
  • Calorific Value 16%

• Solvent and substituent effects on the phosphine + CO₂ reaction

  Alkorta, I., Trujillo, C., Sánchez-Sanz, G. & Elguero, J., 1 Dec 2018, In: Inorganics. 6, 4, 110.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Transition State 100%
  • Solvent Effect 100%
  • Substituent Effect 100%
  • Dielectric Constant 50%
  • Møller-Plesset Perturbation Theory 50%

• Study of Meldrum's Acid Cyclization Reactions

  Trujillo, C., Goya, P. & Rozas, I., 8 Mar 2018, In: Journal of Physical Chemistry A. 122, 9, p. 2535-2541 7 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Cyclization Reaction 100%
  • Ethyl 100%
  • Ambient Reaction Temperature 50%
  • Potential Energy Surface 50%
  • Energy Barrier 50%