Publications

2020

Neutral Hexacoordinate Sn(IV) Halide Complexes with 4,4´-Dimethy-2,2’-bipyridine

Fátima Gómez-Alcocer, Abril C. Castro, J. Oscar C. Jimenez-Halla, Noe Saldaña-Piña, Murali V. Basavanag, J. Eduardo Báez-García, José Bonilla-Cruz, Jorge A López, Gerardo Gonzalez, Z. Anorg. Allg. Chem., 2020, 646, 1274-1280.

Computational NMR Spectra of o-Benzyne and Stable Guests and their Hemicarceplexes

A. C. Castro, A. Romero-Rivera, S. Osuna, K. N. Houk, M. Swart, Chem. Eur. J., 2020, 26, 2626-2634.

2019

Spontaneous trans‐Selective Transfer Hydrogenation of Apolar Boron–Boron Double Bonds

M. Dömling, M. Arrowsmith, U. Schmidt, L. Werner, A. C. Castro, J. O. C. Jiménez‐Halla, R. Bertermann, J. Müssig, D. Prieschl, H. Braunschweig, Angew. Chem. Int. Ed., 2019, 58, 9782-9786.

Four-component relativistic 31P NMR calculations for trans-platinum(II) complexes: importance of the solvent and dynamics in spectral simulations

A. C. Castro,  H. Fliegl,  M. Cascella,  T. Helgaker,  M. Repisky, S. Komorovsky, M. A. Medrano, A. G. Quiroga, M. Swart, Dalton Trans.2019, 48, 8076-8083.

2017

The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

A. C. Castro, M. Swart, C. Fonseca-Guerra, Phys. Chem. Chem. Phys., 2017,19, 13496-13502.

2016

Structure and bonding of IrB12−: converting a rigid boron B12 platelet to a Wankel motor

L. Liu, D. Moreno, E. Osorio, A. C. Castro, S. Pan, P. K. Chattaraj, T. Heine, G. Merino, RSC Adv., 2016,6, 27177-27182.

2014

Exploring the Potential Energy Surface of E2P4 Clusters (E=Group 13 Element): The Quest for Inverse Carbon-Free Sandwiches

A. C. Castro, E. Osorio, J. L. Cabellos, E. Cerpa, E. Matito, M. Solá, M. Swart, G. Merino, Chem. Eur. J., 2014, 20, 4583-4590.

Combined Experimental and Theoretical Investigation of Ligand and Anion Controlled Complex Formation with Unprecedented Structural Features and Photoluminescence Properties of Zinc(II) Complexes

P. Chakraborty, J. Adhikary, S. Samanta, D. Escudero, A. C. Castro, M. Swart, S. Ghosh, A. Bauzá, A. Frontera, E. Zangrando, D. Das, Cryst. Growth Des., 2014, 14 (8), 4111–4123.

2012

CBe5E− (E = Al, Ga, In, Tl): Planar Pentacoordinate Carbon in Heptaatomic Clusters

A. C. Castro, G. Martinez-Guajardo, T. Johnson, J. M. Ugalde, Y. Wu, J. M. Mercero, T. Heine, K. J. Donald, G. Merino, Phys. Chem. Chem. Phys., 2012,14, 14764-14768

Chemical Bonding in Supermolecular Flowers

A. C. Castro, M. P. Johansson, G. Merino, M. Swart, Phys. Chem. Chem. Phys., 2012,14, 14905-14910

Planar Tetracoordinate Carbon in CE42−(E= Al–Tl) Clusters

A. C. Castro, M. Audiffred, J. M. Mercero, J. M. Ugalde, M. A. Mendez- Rojas, G. Merino, Chem. Phys. Lett., 2012, 519-520, 29-33.

2010

Scalar and Spin−Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E122− Spherenes (E = Ge, Sn, Pb)

A. C. Castro, E. Osorio, O. Jiménez-Halla, E. Matito, W. Tiznado, G. Merino, J. Chem. Theory Comput., 2010, 6 (9), 2701–2705.