RT Journal Article
T1 Aromatic Amino Acids-Guanidinium Complexes through Cation-π Interactions
A1 Trujillo, Cristina
A1 Rodríguez Sanz, Ana Angustias
A1 Rozas, Isabel
K1 Guanidinium cation
K1 Aromatic amino acids
K1 cation-π interactions
K1 Hydrogen bond
K1 Non-covalent interactions
K1 Aromaticity
AB Continuing with our interest in the guanidinium group and the different interactions than can establish, we have carried out a theoretical study of the complexes formed by this cation and the aromatic amino acids (phenylalanine, histidine, tryptophan and tyrosine) using DFT methods and PCM-water solvation. Both hydrogen bonds and cation-π interactions have been found upon complexation. These interactions have been characterized by means of the analysis of the molecular electron density using the Atoms-in-Molecules approach as well as the orbital interactions using the Natural Bond Orbital methodology. Finally, the effect that the cation-π and hydrogen bond interactions exert on the aromaticity of the corresponding amino acids has been evaluated by calculating the theoretical NICS values, finding that the aromatic character was not heavily modified upon complexation
PB MDPI
YR 2015
FD 2015
LK http://hdl.handle.net/10347/22451
UL http://hdl.handle.net/10347/22451
LA eng
NO Trujillo, C.; Rodriguez-Sanz, A.A.; Rozas, I. Aromatic Amino Acids-Guanidinium Complexes through Cation-π Interactions. Molecules 2015, 20, 9214-9228
NO A.A.R.S. thanks the financial support from the Ministerio de Ciencia e Innovación and the ERDF 2007–2013 (Grant No. CTQ2009-12524), to the Centro de Supercomputación de Galicia (CESGA) for the use of their computers and to the Spanish Ministerio de Ciencia e Innovación for a FPI grant
DS Minerva
RD 30 abr 2026