ORCID Profile
0000-0001-5248-5212
Current Organisation
University of Valladolid
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Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D1CP03508H
Abstract: A multi-methodological investigation on the transiently chiral benzyl alcohol reveals a consistent preference for homochiral aggregation from the dimer to the tetramer.
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9CP02635E
Abstract: The planarity and rigidity of dibenzofuran inverts the docking preference for increasingly bulky R-OH solvent molecules, compared to the closely related diphenyl ether. Now, London dispersion favors OH⋯π hydrogen bonding.
Publisher: AIP Publishing
Date: 30-04-2020
DOI: 10.1063/5.0004465
Abstract: The site-specific first microsolvation step of furan and some of its derivatives with methanol is explored to benchmark the ability of quantum-chemical methods to describe the structure, energetics, and vibrational spectrum at low temperature. Infrared and microwave spectra in supersonic jet expansions are used to quantify the docking preference and some relevant quantum states of the model complexes. Microwave spectroscopy strictly rules out in-plane docking of methanol as opposed to the top coordination of the aromatic ring. Contrasting comparison strategies, which emphasize either the experimental or the theoretical input, are explored. Within the harmonic approximation, only a few composite computational approaches are able to achieve a satisfactory performance. Deuteration experiments suggest that the harmonic treatment itself is largely justified for the zero-point energy, likely and by design due to the systematic cancellation of important anharmonic contributions between the docking variants. Therefore, discrepancies between experiment and theory for the isomer abundance are tentatively assigned to electronic structure deficiencies, but uncertainties remain on the nuclear dynamics side. Attempts to include anharmonic contributions indicate that for systems of this size, a uniform treatment of anharmonicity with systematically improved performance is not yet in sight.
Publisher: Royal Society of Chemistry (RSC)
Date: 2016
DOI: 10.1039/C6CP02876D
Abstract: High resolution rotational spectroscopy is used to map the conformational landscape and derive conformational relaxation pathways of citronellal.
Publisher: American Chemical Society (ACS)
Date: 08-01-2016
DOI: 10.1021/ACS.JPCLETT.5B02443
Abstract: broadband microwave spectroscopy is a proven tool to precisely determine molecular properties of gas-phase molecules. Recent developments make it applicable to investigate chiral molecules. Enantiomers can be differentiated, and the enantiomeric excess and, indirectly, the absolute configuration can be determined in a molecule-selective manner. The resonant character and high resolution of rotational spectroscopy provide a unique mixture compatibility. Future directions, such as extending the technique to chemical analysis, are discussed.
Publisher: Beilstein Institut
Date: 02-07-2018
DOI: 10.3762/BJOC.14.140
Abstract: The structure of the isolated aggregate of phenyl vinyl ether and methanol is studied by combining a multi-spectroscopic approach and quantum-chemical calculations in order to investigate the delicate interplay of noncovalent interactions. The complementary results of vibrational and rotational spectroscopy applied in molecular beam experiments reveal the preference of a hydrogen bond of the methanol towards the ether oxygen (OH∙∙∙O) over the π-docking motifs via the phenyl and vinyl moieties, with an additional less populated OH∙∙∙P(phenyl)-bound isomer detected only by microwave spectroscopy. The correct prediction of the energetic order of the isomers using quantum-chemical calculations turns out to be challenging and succeeds with a sophisticated local coupled cluster method. The latter also yields a quantification as well as a visualization of London dispersion, which prove to be valuable tools for understanding the role of dispersion on the docking preferences. Beyond the structural analysis of the electronic ground state (S 0 ), the electronically excited (S 1 ) state is analyzed, in which a destabilization of the OH∙∙∙O structure compared to the S 0 state is observed experimentally and theoretically.
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0CP04104A
Abstract: We report on a detailed multi-spectroscopic analysis of the structures and internal dynamics of diphenylether and its aggregates with up to three water molecules by employing molecular beam experiments.
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7CP02967E
Abstract: Multi-spectroscopic and theoretical investigations on the isolated diphenyl ether– tert -butyl alcohol complex – an ideal benchmark system for theory with strongly competing OH–O and OH–π binding motifs.
Location: Germany
No related grants have been discovered for Cristóbal Pérez.