I did my PhD and I am still collaborating with Rosa Maria Ortuno's Synthesis, Structure and Chemical Reactivity Group. This group develops interdisciplinary research combining the use of experimental techniques and theoretial calculations, mainly DFT and MM conformational searchs. You can find more information about the group and the most recent research lines in the website.
During my thesis and nowadays, I am focused in DFT studies of Organic Chemistry and Biochemistry reactions. My recent and past work could be divided in different topics:
Phosphorated organic compounds
This is the main topic of my thesis. You can download my thesis (in Catalan) here. I have studied phosphorated compounds with P-C bonds such as formilphosphanes, phosphorated oxiranes, phosphino(silyl)carbenes, etc.
- Borylated Methylenephosphonium Salts: Precursors of Elusive Boryl(phosphino)carbenes Lavigne, F.; Maerten, E.; Alcaraz, G.; Saffon-Merceron, N.; Acosta-Silva, C.; Branchadell, V.; Baceiredo, A. J. Am. Chem. Soc., 2010, 132, 8864.
Structural study of cyclobutane peptides with molecular modelling
One of the central research line of my group is the synthesis and structural study of cyclobutane peptides. Combining conformational searchs, molecular dynamics and DFT calculations with spectroscopic techniques, we study the structural characteristics of these compounds.
- The Role of the Chiral cis-1,2-Disubstituted-2,2-dimethylcyclobutane Motif in the Conformational Bias of Several Types of gamma-PeptidesThe Role of the Chiral cis-1,2-Disubstituted-2,2-dimethylcyclobutane Motif in the Conformational Bias of Several Types of gamma-Peptides. Aguilera, J.; Cobos, J.A.; Gutierrez-Abad,R.; Acosta, C.; Nolis, Pau; Illa, O.; Ortuno, R. M. E. J. Org. Chem., accepted.
- Synthesis and structural study of highly constrained hybrid cyclobutane-proline gamma,gamma-peptides Gutierrez-Abad, R.; Carbajo, D; Nolis, P; Acosta-Silva, C.; Cobos, J.; Illa, O; Royo, M.; Ortuno, R. Amino Acids, 2011, 41, 673.
- Synthesis and structural study of novel dimethylcyclobutyl beta-peptides Torres E.; Acosta-Silva C.; Rua, F.; Alvarez-Larena, A.; Parella, T.; Branchadell, V.; Ortuno R. M. Tetrahedron, 2009, 65, 5669.
Comparisons of DFT functionals
Part of my thesis work was related with the research of the best DFT functional functional to study the mechanism of different kind of reactions (cyclopropanations, epoxidations, oxygen transfer reactions, etc.).
- Density functional methods in the study of oxygen transfer reactions. Acosta-Silva, C.; Branchadell, V. Theor. Chem. Acc., 2009, 123, 59.
- Comparison of density functionals for reactions of sulfur ylides with aldehydes and Olefins. Acosta-Silva, C.; Branchadell, V. J. Phys. Chem. A., 2007, 111, 12019.
I have also studied mechanisms where transition metals play an important role.
- Hetero-Diels-Alder reactions involving Fe(CO)(3)-coordinated dienal and formyltrimethylenemethane catalyzed by Lewis acids - A theoretical study Acosta-Silva, C.; Gonzalez-Blanco, O.; Branchadell, V. Can. J. Chem., 2009, 87, 1074.
- Cyclopropanation of cyclohexenone by diazomethane catalyzed by palladium diacetate: Evidence for the formation of palladium(0) nanoparticles. Illa, O.; Rodriguez-Garcia, C.; Acosta-Silva, C.; Favier, I.; Picurelli D.; Oliva, A.; Gomez, M.; Branchadell, V.; Ortuno R.M. Organometallics, 2007, 26, 3306.
Nowadays, our DFT studies are focused in Biochemistry reactions and molecules. We have studied the effect of the stacking and hydrogen bonding in DNA and the mechanism of peptide bond formation in ribosome.
- Quantum Mechanical Study on the Mechanism of Peptide Release in the Ribosome. Acosta-Silva, C.; Bertran, J.; Branchadell, V.; Oliva, A. J. Phys. Chem. B, 2013, accepted
- Quantum mechanical study on the mechanism of peptide bond formation in the ribosome. Acosta-Silva, C.; Bertran, J.; Branchadell, V.; Oliva, A. J. Am. Chem. Soc., 2012, 134, 5817.
- Mutual Relationship between Stacking and Hydrogen Bonding in DNA. Theoretical Study of Guanine-Cytosine, Guanine-5-methylcytosine, and Their Dimers. Acosta-Silva, C.; Branchadell, V.; Bertran, J.; Oliva, A. J. Phys. Chem. B, 2010, 114, 10217.