Dr. Cristina Trujillo

Postdoctoral Researcher 2009 University Autonomous of Madrid - Spain
Postdoctoral Researcher 2010

Institute of Medicinal Chemistry (Spanish Research Council, Spain)
Postdoctoral Researcher 2011

UC3M - Spain

Postdoctoral Researcher2013

IOCB, Academy of Sciences - Czech Republic

 

trujillc@tcd.ie

phone: +353-1-896 (4229)

Dr. Cristina Trujillo

Research interests include computational studies on the mechanistic investigations into the Tamura Cycloaddition.

'A theoretical model of the interaction between phosphates in the ATP molecule and guanidinium systems'

C. Trujillo*, V. Previtali, I. Rozas, Theor. Chem. Acc., in press 2016

 

'Weak interactions within nitryl halide heterodimers'

D. Quiñonero, A. Bauzá, G. Sánchez-Sanz, C. Trujillo, I. Alkorta and J. Elguero, New J. Chem., 2016, 40, 9060.


'Aromatic changes in isoelectronic derivatives of phenalenyl radicals by central carbon replacement'

G. Sánchez-Sanz, C. Trujillo, I. Alkorta and J. Elguero, Tetrahedron, 2016, 72, 4690.


'Structure, binding energy and chiral discrimination in oxathiirane homodimers'

G. Sánchez-Sanz, C. Trujillo and I. Alkorta, Comput. Theor. Chem. 2016, 1090, 171.


'Competition between intramolecular hydrogen and pnictogen bonds in protonated systems'

G. Sánchez-Sanz, C. Trujillo*, I. Alkorta and J. Elguero, Theor. Chem. Acc. 2016, 135, 140.


'Modulating intramolecular P···N interactions'

G. Sánchez-Sanz, C. Trujillo, I. Alkorta and J. Elguero, Phys. Chem. Chem. Phys., 2016, 18, 9148.


'Study of the π-π Stacking Interactions and Aromaticity in Polycyclic Aromatic Hydrocarbons and DNA/RNA Bases Complexes'

C. Trujillo and G. Sánchez-Sanz, ChemPhysChem, 2016, 17, 395.


'Bisimidazoline arylamides binding to the DNA minor groove. N1-hydroxylation enhances binding affinity and selectivity to AATT sites'

C. H. Ríos Martíneza, L. Lagarteraa, C. Trujillo, and C. Dardonville, MedChemComm, 2015, 6, 2036.


'Halogen, chalcogen and pnictogen interactions in (XNO2)2 homodimers (X = F, Cl, Br, I)'

C. Trujillo, G. Sánchez-Sanz, I. Alkorta and J. Elguero, New J. Chem., 2015, 36, 6791.


'Aromatic aminoacids-guanidinium complexes through cation-pi interactions'

C. Trujillo, A. Rodríguez-Sanz and I. Rozas, Molecules, 2015, 20, 9214.


'Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of cyclooctatetraene'

G. Sánchez-Sanz, C. Trujillo, I. Rozas and I. Alkorta, Phys. Chem. Chem. Phys., 2015, 17, 14961.

Click here for full publication list

'Computational study of proton transfer in 3(5)-hydroxypyrazole tautomers assisted by water'

C. Trujillo*, G. Sánchez-Sanz I. Alkorta and J. Elguero, ChemPhysChem., 2015, 16, 2140.


'Theoretical study of cyanophosphines: Pnicogen vs. dipole-dipole interactions'

G. Sánchez-Sanz, C. Trujillo*, I. Alkorta and J. Elguero, Comput. Theor. Chem., 2015, 1053, 305.


'Kinetical and Thermodynamical Analysis of the Reactivity of Thiourea by Association to Ca2+'

C. Trujillo and J. A. Gámez, Comput. Theor. Chem., 2015, 1052, 68.


'A computational study of 3-azonia-, 3-phosphonia- and 3-arsonia- spiro[2,2]pentanes and related three-membered heterocycles'

C. Trujillo, G. S ánchez-Sanz, I. Alkorta and J. Elguero, ChemPhysChem., 2014, 15, 3493.


'Intramolecular pnicogen interactions in phosphorus and arsenic analogues of proton sponges'

G. Sánchez-Sanz, C. Trujillo*, I. Alkorta and J. Elguero, Phys. Chem. Chem. Phys., 2014, 16, 15900.


'Divergent pathways and competitive mechanisms of metathesis reactions between 3-Arylprop-2-inyl esters and aldehydes: an experimental and theoretical study'

C. Trujillo, G. S ánchez-Sanz, I. Karpavičienė, U. Jahn, I. Čikotienė, and L. Rulíšek, Chem. Eur. J, 2014, 20, 10360.


'Noncovalent interactions: complexes of Guanidinium and DNA and RNA nucleobases'

F. Blanco, B. Kelly, G. Sánchez-Sanz, C. Trujillo, I.Alkorta, J. Elguero and I. Rozas, J. Phys. Chem. B, 2013, 117, 11608.


'Orthogonal interactions between nitryl derivatives and electron donors: Pnictogen bonds'

G. Sánchez-Sanz, C. Trujillo, I. Alkorta, J. Elguero and M. Solimannejad, Phys. Chem. Chem.Phys., 2013, 15, 14310.


'A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-C=C-C fragment'

G. Sánchez-Sanz, C. Trujillo, I. Rozas and J. Elguero, Tetrahedron, 2013, 69, 7333.


'Resonance assisted hydrogen bonds in open-chain and cyclic structures of malonaldehyde enol: A theoretical study'

C. Trujillo, G. Sánchez-Sanz, I. Alkorta, J. Elguero, O. Mó and M.Yánez, J. Mol. Struct., 2013, 1048, 138.


'Intramolecular Pnicogen Interactions in PHF-(CH2)n-PHF (n =2 -6) systems'

G. Sánchez-Sanz, I. Alkorta, C. Trujillo and J. Elguero, ChemPhysChem., 2013, 14, 1656.


'A theoretical investigation of the mechanism of formation of the green fluorescent protein (GFP) from a peptide using a simplified model'

C. Trujillo, G. Sánchez-Sanz, I. Alkorta and J. Elguero, Struct. Chem., 2013, 24, 1145.


'Thermodynamic and hydrogen bond basicity of phosphine oxides: Effect of the ring strain'

C. Trujillo, G. S ánchez-Sanz, I. Alkorta and J. Elguero, Comp. Theor. Chem., 2012, 994, 81.


'A theoretical study of the parent NH-benzazoles (benzimidazoles, indazoles and benzotriazoles): geometries,energies, acidity and basicity, NMR properties and molecular electrostatic potentials'

I. Alkorta, G. Sánchez-Sanz, C. Trujillo, J. Elguero and R. M. Claramunt, ARKIVOC, 2012, 2, 85.


'Weak interactions between hypohalous acids and dimethylchalcogens'

G. Sánchez-Sanz, C. Trujillo, I. Alkorta and J. Elguero, Phys. Chem. Chem. Phys., 2012, 14, 9880.


'A theoretical NMR study of the structure of benzynes and some of their carbocyclic heterocyclic analogs'

G. Sánchez-Sanz, I. Alkorta, C. Trujillo and J. Elguero, Tetrahedron, 2012, 68, 6458. Cover Article.


'Competition and interplay between sigma-hole and pi-hole interactions: A computational study of 1:1 and 1:2 complexes of nitryl halides with ammonia'

M. Solimannejad, V. Ramezani, C. Trujillo, I. Alkorta, G. Sánchez-Sanz and J. Elguero, J. Phys. Chem. A, 2012, 68, 6458.


'Electron density shift of intramolecular interactions'

G. Sánchez-Sanz, C. Trujillo, I. Alkorta and J. Elguero, Comput. Theor. Chem., 2012, 991, 124.


'A Theoretical Reappraisal of the Cyclol Hypothesis'

I. Alkorta, G. Sánchez-Sanz, C. Trujillo*, L. M. Azofra and J. Elguero, Struct. Chem., 2012, 23, 873.


'Intermolecular Weak Interactions in HTeXH dimers (X = O, S, Se, Te): hydrogen bonds, chalcogen-chalcogen contacts and chiral discrimination'

G. Sánchez-Sanz, C. Trujillo, I. Alkorta and J. Elguero, ChemPhysChem., 2012, 13, 496.


'TDDFT study of the UV-vis spectra of subporphyrins and subphthalocyanines'

M. Lamsabhi, M. Yáñez, O. Mó, C. Trujillo, F. Blanco, I. Alkorta, J. Elguero and T. Torres, J. Porph. Phthal, 2011, 15, 1220.


'Unimolecular reactivity upon collision of Uracil-Ca2+ complexes in the gas phase: Comparison with Uracil-M+ (M = H, alkali metals) and Uracil-M2+ (M = Cu, Pb)'

C. Trujillo, A. M. Lamsabhi, O. Mó, J-Y. Salpin and M. Yáñez, Int. J. Mass Spect., 2011, 306, 27.


'Simultaneous Interactions of Anions and Cations with Cyclohexane and Adamantane: Aliphatic Cyclic Hydrocarbons as Charge Insulators'

C. Trujillo, G. Sánchez-Sanz, I. Alkorta and J. Elguero, J. Phys. Chem. A, 2011, 115, 12124.


'A theoretical study of the hydrogen bonding properties of H2B=NH2: Some considerations on the basis set superposition error issue'

I. Alkorta, C. Trujillo, J. Elguero and M. Solimannejad, Comp. Theor. Chem., 2011, 967, 147.


'Ca2+ reactivity in the gas phase. Bonding, catalytic effects and coulomb explosions, Kinetics and Dynamics: from Nano- to Bio-Scale'

I. Corral, C. Trujillo, Jean Yves Salpin and M. Yáñez, in 'Challenges and Advances in Computational Chemistry and Physics', Ed A. Dybala-Defratyka and P. Paneth, 2009.


'Interaction of Ca2+ with uracil and its thio derivatives in the gas phase'

C. Trujillo, A. M. Lamsabhi, O. Mó, M. Yáñez and J.-Y. Salpin, Org. Biomol. Chem., 2008, 6, 3695.


'On the bonding of selenocyanates and isoselenocyanates and their protonated derivatives'

C. Trujillo, O. Mó, M. Yáñez and B. Silvi, J. Chem. Theor. Comp., 2008, 4, 1593.


'Why are selenouracils as basic as but stronger acids than uracil in the gas phase'

C. Trujillo, O. Mó and M. Yáñez, ChemPhysChem., 2008, 9, 1715.


'Selenourea-Ca2+ reactions in gas phase. Similarities and dissimilarities with urea and thiourea'

C. Trujillo, O. Mó and M. Yáñez, J. Phys. Chem. B, 2008, 112, 5479.


'The importance of the oxidative character of doubly charged metal cations in binding neutral bases. (Urea-M)2+ and (Thiourea-M)2+ (M=Mg,Ca,Cu) complexes'

C. Trujillo, A. M. Lamsabhi, O. Mó and M. Yáñez, Phys. Chem. Chem. Phys., 2008, 10, 3229.


'A theoretical study of hidration effects on the prototropic tautomerism of selenouracils'

C. Trujillo, O. Mó and M. Yáñez, Org. Biomol. Chem., 2007, 5, 3092.


'Gas phase reactions between thiourea and Ca2+.News evidences for the formation of Ca(NH3)2+ and other doubly charged species'

C. Trujillo, O. Mó, M. Yáñez, J-Y Salpin and J. Tortajada, ChemPhysChem., 2007, 8, 1330.


'Reactions of F+(1S,3P) with Silicon Oxide. Possibility of Spin Forbidden Processes'

C. Trujillo, A. M. Lamsabhi, O. Mó and M. Yáñez, J. Phys. Chem. A, 2006, 110, 7130.