Abril Castro Aguilera

• Cerpa, Erick; Cruz, Jose Alberto Guerrero; Merino, Gabriel; Jimenez-Halla, J. Oscar C. & Castro, Abril C. (2025). Covalent bonding and extreme shielding in xenon–icosagen fluoride cations. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. doi: 10.1039/d5cp03397g. Fulltekst i vitenarkiv Vis sammendrag

  Although icosagen cations are known to interact significantly with noble gases, well-defined examples exhibiting strong binding energies indicative of covalent character, particularly for the heavier icosagens, remain scarce. In this work, we explore the stability and bonding of a series of XeEF2+ and Xe2EF2+ (E = B–Tl) cations, focusing on global-minimum structures featuring Xe–E bonds. Ab initio calculations indicate that these species are thermodynamically viable at 298 and 398 K, with all considered dissociation pathways being endergonic. Bonding analyses reveal strong covalent Xe–icosagen interactions for B, Al, and Ga, while In and Tl exhibit weaker bonding character that suggests more ionic interactions, as supported by the selected complementary analyses. Fluoride ion affinities and relativistic 129Xe NMR chemical shifts further support the strong electron-withdrawing nature of the EF2+ cations. Overall, the results suggest that, beyond the previously reported XeBF2+, Xe–icosagen compounds such as XeAlF2+ and XeGaF2+ may also be experimentally accessible.

• Gahlawat, Sahil; Artselsmair, Markus; Castro, Abril C; Norrby, Per-Ola & Hopmann, Kathrin Helen (2024). Computational Study of the Ir-Catalyzed Formation of Allyl Carbamates from CO<inf>2</inf>. Organometallics. ISSN 0276-7333. 43, s. 1818–1826. doi: 10.1021/acs.organomet.4c00177. Fulltekst i vitenarkiv Vis sammendrag

  We have employed computational methods to investigate the iridium-catalyzed allylic substitution leading to the formation of enantioenriched allyl carbamates from carbon dioxide (CO₂). The reaction occurs in several steps, with initial formation of an iridium-allyl, followed by nucleophilic attack by the carbamate formed in situ from CO₂ and an amine. A detailed isomeric analysis shows that the rate-determining step differs for the (R)- and (S)-pathways. These insights are essential for understanding reactions involving enantioselective formation of allyl carbamates from CO₂.

• Luthra, Mahika; Castro, Abril C; Badia, David Balcells; Daasbjerg, Kim & Flores, Ainara Nova (2024). Metal-Dependent Mechanism of the Electrocatalytic Reduction of CO<inf>2</inf> by Bipyridine Complexes Bearing Pendant Amines: A DFT Study. ACS Organic & Inorganic Au. doi: 10.1021/acsorginorgau.4c00046. Fulltekst i vitenarkiv Vis sammendrag

  In this study, the electrocatalytic reduction of carbon dioxide by MnI, ReI, and RuII bipyridine complexes bearing pendant amines is evaluated by DFT methods. Prior experimental studies showed that introducing pendant amines in the secondary coordination sphere of the catalyst shifts product selectivity from CO to HCOO– (in the presence of a proton source) in the case of Mn. In contrast, CO is the major product with Re and Ru. This work includes a comprehensive study of the pathways leading to CO, HCOO–, and H2 to elucidate the energetic preferences that underlie product selectivity. Our results show that switching the metal center leads to changes in the preferred mechanism. While with Mn, the reaction is preferred in an endo configuration, allowing the participation of amines in the hydride formation, reactivity on the exo configuration is preferred with Re. In addition, the distinct redox properties of Re allow for the formation of Re OCOCO2-bridged adducts that lead to CO without a proton source. Further, the ability of Ru to exchange the two Cl– anions changes the preferred coordination number of Ru compared to Mn and Re and, consequently, its reaction mechanism. Overall, this study provides the structure and reactivity insight needed for further catalyst design.

• Cao, Ning; Aguilera, Abril Castro; Badia, David Balcells; Olsbye, Unni & Flores, Ainara Nova (2024). Copper(II)-Oxyl Formation in a Biomimetic Complex Activated by Hydrogen Peroxide: The Key Role of Trans-Bis(Hydroxo) Species. Inorganic Chemistry. ISSN 0020-1669. 63(49), s. 23082–23094. doi: 10.1021/acs.inorgchem.4c01948. Fulltekst i vitenarkiv Vis sammendrag

  Enzymes in nature, such as the copper-based lytic polysaccharide monooxygenases (LPMOs), have gained significant attention for their exceptional performance in C–H activation reactions. The use of H2O2 by LPMOs enzymes has also increased the interest in understanding the oxidation mechanism promoted by this oxidant. While some literature proposes Fenton-like chemistry involving the formation of Cu(II)–OH species and the hydroxyl radical, others contend that Cu(I) activation by H2O2 yields a Cu(II)–oxyl intermediate. In this study, we focused on a bioinspired Cu(I) complex to investigate the reaction mechanism of its oxidation by H2O2 using density functional theory and ab initio molecular dynamics simulations. The latter approach was found to be critical for finding the key Cu intermediates. Our results show that the highly flexible coordination environment of copper strongly influences the nature of the oxidized Cu(II) species. Furthermore, they suggest the favorable formation of trans-Cu(II)–(OH)2 moieties in low-coordinated Cu(II) species. This trans configuration hinders the formation of Cu(II)–oxyl species, facilitating intramolecular H–abstraction reactions in line with experimentally observed ligand oxidation processes.

• Gahlawat, Sahil; Hopmann, Kathrin Helen & Castro, Abril C (2024). Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics. Journal of Physical Chemistry A. ISSN 1089-5639. 128(49), s. 10498–10506. doi: 10.1021/acs.jpca.4c05408. Fulltekst i vitenarkiv Vis sammendrag

  ¹⁹F NMR parameters are versatile probes for studying metal-fluoride complexes. Quantum chemical calculations of ¹⁹F NMR chemical shifts enhance the accuracy and validity of the resonance signal assignments in complex spectra. However, the treatment of solvation effects in these calculations remains challenging. In this study, we establish a successful computational protocol using ab initio molecular dynamics simulations for the accurate prediction of ¹⁹F NMR chemical shifts in square-planar nickel-fluoride complexes. In particular, we have studied in detail the trans-[NiF(2,3,4,5-C₆F₄I)(PEt₃)₂] complex in a benzene solution. Our computations revealed that accounting for the dynamic conformational flexibility of the complex, including intramolecular interactions, is crucial for obtaining reliable ¹⁹F NMR chemical shifts. Overall, this study advances the understanding of employing state-of-the-art quantum chemistry methods to accurately model ¹⁹F NMR chemical shifts of nickel-fluoride complexes, emphasizing the importance of addressing solvation effects in such calculations.

• Giovanetti, Marinella de; Eliasson, Sondre Hilmar Hopen; Castro, Abril C; Eisenstein, Odile & Cascella, Michele (2023). Morphological Plasticity of LiCl Clusters Interacting with Grignard Reagent in Tetrahydrofuran. Journal of the American Chemical Society. ISSN 0002-7863. 145(30), s. 16305–16309. doi: 10.1021/jacs.3c04238. Fulltekst i vitenarkiv Vis sammendrag

  Ab initio molecular dynamics simulations are used to explore tetrahydrofuran (THF) solutions containing pure LiCl and LiCl with CH3MgCl, as model constituents of the turbo Grignard reagent. LiCl aggregates as Li4Cl4, which preferentially assumes compact cubane-like conformations. In particular, an open-edge pseudotetrahedral frame is promoted by solvent-assisted Li–Cl bond cleavage. Among the Grignard species involved in the Schlenk equilibrium, LiCl prefers to coordinate MgCl2 through μ2-Cl bridges. Using a 1:1 Li:Mg ratio, the plastic tetranuclear LiCl cluster decomposes to a highly solvated mixed LiCl·MgCl2 aggregate with prevalent Li–(μ2-Cl)2–Mg rings and linear LiCl entities. The MgCl2-assisted disaggregation of Li4Cl4 occurs through transient structures analogous to those detected for pure LiCl in THF, also corresponding to moieties observed in the solid state. This study identifies a synergistic role of LiCl for the determination of the compounds present in turbo Grignard solutions. LiCl shifts the Schlenk equilibrium promoting a higher concentration of dialkylmagnesium, while decomposing into smaller, more soluble, mixed Li:Mg:Cl clusters.

• Hong, Wanwan; Luthra, Mahika; Jakobsen, Joakim B.; Madsen, Monica R.; Castro, Abril C & Hammershøj, Hans Christian D. [Vis alle 11 forfattere av denne artikkelen] (2023). Exploring the Parameters Controlling Product Selectivity in Electrochemical CO<inf>2</inf> Reduction in Competition with Hydrogen Evolution Employing Manganese Bipyridine Complexes. ACS Catalysis. s. 3109–3119. doi: 10.1021/acscatal.2c05951. Fulltekst i vitenarkiv Vis sammendrag

  Selective reduction of CO2 is an efficient solution for producing nonfossil-based chemical feedstocks and simultaneously alleviating the increasing atmospheric concentration of this greenhouse gas. With this aim, molecular electrocatalysts are being extensively studied, although selectivity remains an issue. In this work, a combined experimental–computational study explores how the molecular structure of Mn-based complexes determines the dominant product in the reduction of CO2 to HCOOH, CO, and H2. In contrast to previous Mn(bpy-R)(CO)3Br catalysts containing alkyl amines in the vicinity of the Br ligand, here, we report that bpy-based macrocycles locking these amines at the side opposite to the Br ligand change the product selectivity from HCOOH to H2. Ab initio molecular dynamics simulations of the active species showed that free rotation of the Mn(CO)3 moiety allows for the approach of the protonated amine to the reactive center yielding a Mn-hydride intermediate, which is the key in the formation of H2 and HCOOH. Additional studies with DFT methods showed that the macrocyclic moiety hinders the insertion of CO2 to the metal hydride favoring the formation of H2 over HCOOH. Further, our results suggest that the minor CO product observed experimentally is formed when CO2 adds to Mn on the side opposite to the amine ligand before protonation. These results show how product selectivity can be modulated by ligand design in Mn-based catalysts, providing atomistic details that can be leveraged in the development of a fully selective system.

• Westhuizen, Danielle van der; Castro, Abril C; Hazari, Nilay & Gevorgyan, Ashot (2023). Bulky, electron-rich, renewable: analogues of Beller's phosphine for cross-couplings. Catalysis Science & Technology. ISSN 2044-4753. doi: 10.1039/d3cy01375h. Fulltekst i vitenarkiv Vis sammendrag

  In recent years, considerable progress has been made in the conversion of biomass into renewable chemicals, yet the range of value-added products that can be formed from biomass remains relatively small. Herein, we demonstrate that molecules available from biomass serve as viable starting materials for the synthesis of phosphine ligands, which can be used in homogeneous catalysis. Specifically, we prepared renewable analogues of Beller's ligand (di(1-adamantyl)-n-butylphosphine, cataCXium® A), which is widely used in homogeneous catalysis. Our new renewable phosphine ligands facilitate Pd-catalysed Suzuki– Miyaura, Stille, and Buchwald–Hartwig coupling reactions with high yields, and our catalytic results can be rationalized based on the stereoelectronic properties of the ligands. The new phosphine ligands generate catalytic systems that can be applied for the late-stage functionalization of commercial drugs.

• Castro, Abril C; Cascella, Michele; Perutz, Robin N.; Raynaud, Christophe & Eisenstein, Odile (2023). Solid-State 19F NMR Chemical Shift in Square-Planar Nickel-Fluoride Complexes Linked by Halogen Bonds. Inorganic Chemistry. ISSN 0020-1669. 62(12), s. 4835–4846. doi: 10.1021/acs.inorgchem.2c04063. Fulltekst i vitenarkiv Vis sammendrag

  The halogen bond (XB) is a highly directional class of noncovalent interactions widely explored by experimental and computational studies. However, the NMR signature of the XB has attracted limited attention. The prediction and analysis of the solid-state NMR (SSNMR) chemical shift tensor provide useful strategies to better understand XB interactions. In this work, we employ a computational protocol for modeling and analyzing the 19F SSNMR chemical shifts previously measured in a family of square-planar trans NiII-L2-iodoaryl-fluoride (L = PEt3) complexes capable of forming self-complementary networks held by a NiF···I(C) halogen bond [Thangavadivale, V.; Chem. Sci. 2018, 9, 3767−3781]. To understand how the 19F NMR resonances of the nickel-bonded fluoride are affected by the XB, we investigate the origin of the shielding in trans-[NiF(2,3,5,6-C6F4I)(PEt3)2], trans-[NiF(2,3,4,5-C6F4I)(PEt3)2], and trans-[NiF(C6F5)(PEt3)2] in the solid state, where a XB is present in the two former systems but not in the last. We perform the 19F NMR chemical shift calculations both in periodic and molecular models. The results show that the crystal packing has little influence on the NMR signatures of the XB, and the NMR can be modeled successfully with a pair of molecules interacting via the XB. Thus, the observed difference in chemical shift between solid-state and solution NMR can be essentially attributed to the XB interaction. The very high shielding of the fluoride and its driving contributor, the most shielded component of the chemical shift tensor, are well reproduced at the 2c-ZORA level. Analysis of the factors controlling the shielding shows how the highest occupied Ni/F orbitals shield the fluoride in the directions perpendicular to the Ni–F bond and specifically perpendicular to the coordination plane. This shielding arises from the magnetic coupling of the Ni(3d)/F(2p lone pair) orbitals with the vacant σNi–F* orbital, thereby rationalizing the very highly upfield (shielded) resonance of the component (δ33) along this direction. We show that these features are characteristic of square-planar nickel–fluoride complexes. The deshielding of the fluoride in the halogen-bonded systems is attributed to an increase in the energy gap between the occupied and vacant orbitals that are mostly responsible for the paramagnetic terms, notably along the most shielded direction.

• Sojka, Martin; Chyba, Jan; Paul, Shib Shankar; Wawrocka, Karolina; Honigova, Katerina & Cuyacot, Ben Joseph R. [Vis alle 13 forfattere av denne artikkelen] (2021). Supramolecular coronation of platinum(II) complexes by macrocycles: Structure, relativistic DFT calculations, and biological effects. Inorganic Chemistry. ISSN 0020-1669. 60, s. 17911–17925. doi: 10.1021/acs.inorgchem.1c02467. Fulltekst i vitenarkiv Vis sammendrag

  Platinum-based anticancer drugs are actively developed utilizing lipophilic ligands or drug carriers for the efficient penetration of biomembranes, reduction of side effects, and tumor targeting. We report the development of a supramolecular host–guest system built on cationic platinum(II) compounds bearing ligands anchored in the cavity of the macrocyclic host. The host–guest binding and hydrolysis process on the platinum core were investigated in detail by using NMR, MS, X-ray diffraction, and relativistic DFT calculations. The encapsulation process in cucurbit[7]uril unequivocally promotes the stability of hydrolyzed dicationic cis-[PtII(NH3)2(H2O)(NH2-R)]2+ compared to its trans isomer. Biological screening on the ovarian cancer lines A2780 and A2780/CP shows time-dependent toxicity. Notably, the reported complex and its β-cyclodextrin (β-CD) assembly achieve the same cellular uptake as cisplatin and cisplatin@β-CD, respectively, while maintaining a significantly lower toxicity profile.

• Castro, Abril C; Balcells, David; Repisky, Michal; Helgaker, Trygve & Cascella, Michele (2020). First-principles calculation of 1H NMR chemical shifts of complex metal polyhydrides: The essential inclusion of relativity and dynamics. Inorganic Chemistry. ISSN 0020-1669. 59(23), s. 17509–17518. doi: 10.1021/acs.inorgchem.0c02753. Fulltekst i vitenarkiv Vis sammendrag

  ¹H NMR spectroscopy has become an important technique for the characterization of transition-metal hydride complexes, whose metal-bound hydrides are often difficult to locate by X-ray diffraction. In this regard, the accurate prediction of ¹H NMR chemical shifts provides a useful, but challenging, strategy to help in the interpretation of the experimental spectra. In this work, we establish a density-functional-theory protocol that includes relativistic, solvent, and dynamic effects at a high level of theory, allowing us to report an accurate and reliable interpretation of ¹H NMR hydride chemical shifts of iridium polyhydride complexes. In particular, we have studied in detail the hydride chemical shifts of the [Ir₆(IMe)₈(CO)₂H₁₄]²⁺ complex in order to validate previous assignments. The computed ¹H NMR chemical shifts are strongly dependent on the relativistic treatment, the choice of the DFT exchange–correlation functional, and the conformational dynamics. By combining a fully relativistic four-component electronic-structure treatment with ab initio molecular dynamics, we were able to reliably model both the terminal and bridging hydride chemical shifts and to show that two NMR hydride signals were inversely assigned in the experiment.

• Gómez-Alcocer, Fátima; Castro, Abril C.; Jimenez-Halla, J. Oscar C.; Saldaña-Piña, Noe; Basavanag, Murali V. & Báez-García, J. Eduardo [Vis alle 9 forfattere av denne artikkelen] (2020). Neutral Hexacoordinate Tin(IV) Halide Complexes with 4,4'‐Dimethy‐2,2'‐bipyridine. Zeitschrift für Anorganische und Allgemeines Chemie. ISSN 0044-2313. 646, s. 1274–1280. doi: 10.1002/zaac.202000073. Fulltekst i vitenarkiv Vis sammendrag

  A series of three neutral, hexacoordinate tin(IV) complexes were synthesized by the reaction of 4,4'‐dimethyl‐2,2'‐bipyridine (DMB) with SnX4, X = Cl, Br, and I, as starting materials. The complexes (DMB)SnX4 were characterized in solution by 1H, 13C, and 119Sn NMR spectroscopy, and in the solid‐state by 119Sn MAS NMR spectroscopy. In addition, single‐crystal X‐ray diffraction and elemental analysis were used to confirm the molecular structures. In these complexes, the tin atom adopts a distorted octahedral arrangement and the DMB acts as a bidentate N,N'‐chelate ligand. Computational DFT methods were also employed to gain more insight into the nature of the bonding in these complexes, including the hypothetical complexes (DMB)SnX4 (X = F, At). Additionally, the validity and reliability of the 119Sn NMR chemical shifts were examined. The calculated values were compared with the experimental signals and the effects of structure and solvent are discussed. Finally, all of the complexes (DMB)SnX4 were successfully tested for the ring‐opening polymerization (ROP) of bulk ε‐caprolactone under non‐dried and aerobic conditions as precatalyst.

• Castro, Abril C & Swart, Marcel (2020). Recent Advances in Computational NMR Spectrum Prediction. I Wilson, Philippe B. & Grootveld, Martin (Red.), Computational Techniques for Analytical Chemistry and Bioanalysis. Royal Society of Chemistry (RSC) Publishing. ISSN 9781788014618. s. 41–68. doi: 10.1039/9781788015882-00041. Fulltekst i vitenarkiv

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• Schmidtke, Inga Lena; Erken, Christina; Aguilera, Abril Castro; Repo, Timo & Flores, Ainara Nova (2025). Ethylene hydrogenation mediated by Rhodium(I)-hydride: mechanistic insights. Fulltekst i vitenarkiv
• Cruz, Jose Alberto Guerrero; Lersch, Martin; Tilset, Mats & Castro, Abril C (2025). Analyzing the electronic structure of Pt(II) Complexes via 195-Pt NMR. Fulltekst i vitenarkiv Vis sammendrag

  Nuclear Magnetic Resonance (NMR) is a powerful spectroscopic technique to determine the structure of transition-metal complexes. In addition to structural information, NMR also offers insights into the electronic structure of these complexes. The chemical shift is, in fact, directly linked to the frontier molecular orbitals, and thus to reactivity [1,2]. Platinum complexes containing diimine ancillary ligands are promising candidates for C-H bonding activation under direct oxidative conditions [3]. Variations on the ancillary ligands modify the local environment of the Pt nucleus, producing a broad range of 195-Pt NMR chemical shifts. Hence, a molecular approach can help to rationalize the signature of the complexes and to establish correlations with descriptors such as the empirical Hammett’s parameters. In this work, we investigate an extensive series of diimine and bipyridine complexes of neutral and cationic Pt(II) species. Calculations at the two-component relativistic level successfully reproduce the 195-Pt NMR chemical shifts experimental trends. We found a linear correlation with the empirical Hammett’s parameters for both neutral and cationic species. In addition, the Natural Chemical Shift (NCS) [4] analysis, reveals the most deshielded principal component of diimines lies parallel to the bonding plane in contrast to the perpendicular orientation reported for PtL4 systems. [5] Moreover, the (de)shielding across the series of Pt-species is clearly affected by the antibonding 𝜎*(Pt-L) orbital energy, which is determined by the electron-donating or –withdrawing character of the substituents in the diimine and bipyridine ligands, as well as the monodentate ligands bonded to Pt. [1] M. Kaupp, M. Bühl, V. G. Malkin, Eds. In Calculation of NMR and EPR Parameters: Theory and applications. Wiley-VCH, Weinheim, 2004. [2] C. P. Gordon, L. Lätsch, C. Copéret, J. Phys. Chem. Lett. 2021, 12, 8, 2072-2085. [3] M. Lersch, M. Tilset, Chem. Rev. 2005, 105, 2471−2526. [4] J. A. Bohmann, F. Weinhold, T. C. Farrar, J. Chem. Phys. 1997, 107, 1173–1184. [5] A. Venkatesh, D. Gioffre, B.A. Atterberry, L. Rochlitz, S.L. Carnahan, Z. Wang, G. Menzildjian, A. Lesage, C. Coperet, A.J. Rossini, J. Am. Chem. Soc. 2022, 144, 13511-13525.

• Schmidtke, Inga Lena; Erken, Christina; Aguilera, Abril Castro; Repo, Timo & Flores, Ainara Nova (2025). Mechanistic insights into Ethylene hydrogenation mediated by Rhodium(I)-monohydride. Fulltekst i vitenarkiv
• Cruz, Jose Alberto Guerrero & Aguilera, Abril Castro (2024). Understanding the electronic properties of Pt(II) complexes via 195Pt NMR chemical shifts. Fulltekst i vitenarkiv
• Cruz, Jose Alberto Guerrero; Schröder, Mirjam; Corzilius, Björn; Beweries, Torsten & Castro, Abril (2024). Describing the Electronic Structure of Group-4 Metallocenes with 19F-NMR Chemical Shifts. Fulltekst i vitenarkiv Vis sammendrag

  Nuclear Magnetic Resonance (NMR) is an important technique for the characterization of transition-metal complexes. Beyond structural information, NMR offers insights into the complexes’ electronic structure, since there is a direct relationship between the NMR chemical shift and the frontier molecular orbitals. The Group-4 metallocenes with bis-η5 cyclopentadienyl ligands are important examples of catalysts used in olefin insertion process. Studying the behavior of the shielding effects in these complexes is of relevance to understand their reactivity.

• Schmidtke, Inga; Erken, Christina; Castro, Abril C; Repo, Timo & Flores, Ainara Nova (2024). Ethylene hydrogenation via Rh(III)-dimers: a mechanistic study. Fulltekst i vitenarkiv
• Cruz, Jose Alberto Guerrero; Tilset, Mats & Castro, Abril C (2023). Understanding Electronic Properties of Pt(II) Complexes via 195Pt NMR Chemical Shifts. Fulltekst i vitenarkiv
• Cruz, Jose Alberto Guerrero; Tilset, Mats & Castro, Abril C (2023). Molecular approach to the 195Pt NMR chemical shifts of square-planar Pt(II) complexes with diimine ancillary ligands. Fulltekst i vitenarkiv
• Gahlawat, Sahil; Castro, Abril C; Norrby, Per-Ola & Hopmann, Kathrin Helen (2022). CO2 Reduction via an Ir-based Catalyst. Fulltekst i vitenarkiv
• Castro, Abril C. (2022). Computational NMR Spectroscopy of Complex Systems: The role of Relativity, Solvent, and Dynamics. Fulltekst i vitenarkiv
• Gahlawat, Sahil; Castro, Abril C; Norrby, Per-Ola & Hopmann, Kathrin Helen (2022). Mechanistic Insights into the Reduction of CO2 using Molecular Catalysis. Fulltekst i vitenarkiv
• Guerrero, Jose Alberto Cruz; Tilset, Mats & Castro, Abril C (2022). The influence of substituents and the environment on the 195Pt NMR chemical shifts of square-planar Pt complexes with ancillary ligands. Fulltekst i vitenarkiv Vis sammendrag

  Abstract. The modelling of NMR parameters in transition-metal complexes is challenging due to the extreme sensitivity to relativistic and solvent effects. In this work we are modeling the 195Pt NMR chemical shifts in a series of Pt(II) complexes with diimine ancillary ligands, where the goal is to explore the substituent effects of the ancillary ligands on the 195Pt chemical shifts. The analysis at the relativistic 2c-ZORA/COSMO level is used to gain further insight into the bonding and stability of these complexes.

• Luthra, Mahika; Nova, Ainara; Balcells, David & Castro, Abril C (2022). Mechanistic Insight into Electrocatalytic CO2 Reduction with Mn Bipyride complexes using Ab-Initio MD and Static DFT. Fulltekst i vitenarkiv
• Castro, Abril C (2021). Computational Methods applied to NMR Spectroscopy of Transition-metal Complexes. Fulltekst i vitenarkiv
• Castro, Abril C (2021). Relativity and Dynamics in Computational NMR Spectroscopy. Fulltekst i vitenarkiv
• Castro, Abril C (2021). Métodos Computacionales Aplicados a Espectroscopia de RMN de Complejos Metálicos. Fulltekst i vitenarkiv
• Castro, Abril C (2021). Relativity and Dynamic effects in Computational NMR Spectroscopy of Transition-Metal Complexes (ReaDy-NMR). Fulltekst i vitenarkiv
• Luthra, Mahika; Nova, Ainara; Castro, Abril C & Balcells, David (2021). Mechanistic Insight into the Electrochemical Reduction of CO2 using Homogenous Molecular Catalysts. Fulltekst i vitenarkiv
• Castro, Abril C (2020). Relativistic and Dynamic effects are needed to correctly model NMR chemical shifts of metal polyhydride complexes. Fulltekst i vitenarkiv
• Castro, Abril C (2020). First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Poly- hydrides — The Essential Inclusion of Relativity and Dynamics. Fulltekst i vitenarkiv
• Castro, Abril C (2019). Relativistic and Dynamic effects in Computational 1H-NMR Spectroscopy of Iridium Polyhydride complexes. Fulltekst i vitenarkiv
• Castro, Abril C (2019). Relativistic and Dynamic effects in 1H-NMR chemical shift calculations of Iridium Polyhydride clusters. Fulltekst i vitenarkiv

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