Pablo PinachoUniversidad de Valladolid | UVA · Química Física y Química Inorgánica
Pablo Pinacho
Doctor of Philosophy
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59
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Publications
Publications (59)
This study examines the intermolecular interactions between small molecules and solvents, with a particular focus on pyruvic acid (PA). PA plays a significant role in biochemistry, astrochemistry, and atmospheric chemistry, particularly in aerosol particle formation. Previous studies on PA have been expanded upon by exploring its hydration and comp...
Carvacrol is an aromatic monoterpenoid found in thyme oil. Due to its implications for human health, it is important to elucidate its structure and its intramolecular interactions. We have characterised...
N,N-diethyl-3-methylbenzamide (DEET) is the most widely used insect repellent, exhibiting high efficacy against a wide variety of species. In this work, a comprehensive single-molecule investigation of DEET was conducted using...
Microsolvation of the carbamate moiety delivers precise information on complexation effects on the N–C=O backbone and is of relevance to the peptide bond functionality. In this context, the mono-, di-, and trihydrated complexes of methyl carbamate have been studied in molecular expansion by high-resolution microwave spectroscopy, using chirped-puls...
The structure of isolated 1‐chloronaphthalene has been investigated in a supersonic expansion by high‐resolution chirped‐pulse Fourier transform microwave (CP‐FTMW) spectroscopy in the 2–8 GHz frequency range. Accurate values of the rotational, centrifugal distortion, and nuclear quadrupole coupling constants for the only availabe conformer have be...
We report the spectroscopic investigation of two bifunctional aliphatic carboxylic acids, namely, adipic acid and 6-hydroxycaproic acid, in the gas phase by combining high-resolution rotational spectroscopy and supersonic expansions. Their pure rotational spectra were successfully identified and characterized. However, due to the low thermal stabil...
Borneol is a natural monoterpene with significant applications in various industries, including medicine and perfumery. It presents several diastereomers with different physical and chemical properties, influenced by their unique structures and interactions with molecular receptors. However, a complete description of its inherent structure and solv...
We report on the synthesis and characterization using high‐resolution rotational spectroscopy of three bulky thioethers that feature an adamantyl group connected to a sulfur atom. Detailed experimental and theoretical structures are provided and compared with the 1,1′‐diadamantyl ether. In addition, we expand on previous findings concerning microso...
The initial stages of the gas‐phase nucleation between CO2 and monoethanolamine were investigated via broadband rotational spectroscopy with the aid of extensive theoretical structure sampling. Sub‐nanometer‐scale aggregation patterns of monoethanolamine‐(CO2)n, n=1–4, were identified. An interesting competition between the monoethanolamine intramo...
The initial stages of the gas‐phase nucleation between CO2 and monoethanolamine were investigated via broadband rotational spectroscopy with the aid of extensive theoretical structure sampling. Sub‐nanometer scale aggregation patterns of monoethanolamine‐(CO2)n, n = 1‐4, were identified. An interesting competition between the monoethanolamine intra...
We report the investigation of the steroid hormone androsterone in the gas phase. Androsterone is a male sex steroid hormone, being the first steroid hormone from this category isolated and discovered 90 years ago. Despite the chemical compositions of steroids being well-known since long ago, studying their structures in the gas phase is still a ch...
We present a rotational spectroscopy study of alpha-methoxy phenylacetic acid in the gas phase. This acid is a derivative of mandelic acid and is used in various organic reactions. The conformational landscape of alpha-methoxy phenylacetic acid was explored to gain insight into its intramolecular dynamics. A rich rotational spectrum was obtained us...
We performed a comprehensive investigation of methyl cyanoacetate (MCA) using high-resolution Fourier transform rotational spectroscopy. Two low energy conformers of MCA were observed in the vibrational ground state, in selected frequency regions from 2 to 110 GHz. We report accurately determined line lists, rotational constants, centrifugal distor...
We report the reinvestigation of the high-resolution rotational spectrum of estradiol. After removing the known spectral lines corresponding to three conformers of estradiol identified in the gas phase before, a large number of spectral lines remained unassigned in the spectrum. The observation of remaining lines is a common feature in spectra obta...
We present here a detailed conformational analysis of menthyl acetate, one of the constituents of peppermint oil. Two conformers of menthyl acetate were observed in the broadband rotational spectrum in the 2-12 GHz frequency range. The structure of the lowest energy conformer was obtained from experiment based on the assignment of the singly-substi...
Molecular aggregation is of paramount importance in many chemical processes, including those in living beings. Thus, characterization of the intermolecular interactions is an important step in its understanding. We describe here the aggregation of benzyl alcohol at the molecular level, a process governed by a delicate equilibrium between OH⋯O and O...
We report on the noncovalent intermolecular interactions established between the polycyclic aromatic hydrocarbons phenanthrene and phenanthridine with water. Such noncovalent interactions involving extended aromatic systems and water molecules are ubiquitous in a variety of chemical and biological systems. Our study provides spectroscopic results o...
Fluorinated derivatives of biological molecules have proven to be highly efficient at modifying the biological activity of a given protein through changes in the stability and the kind of docking interactions. These interactions can be hindered or facilitated based on the hydrophilic/hydrophobic character of a particular protein region. Diadamantyl...
We used jet-cooled broadband rotational spectroscopy to explore the balance between π-stacking and hydrogen-bonding interactions in the self-aggregation of thiophenol. Two different isomers were detected for the thiophenol dimer, revealing dispersion-controlled π-stacked structures anchored by a long S-H···S sulfur hydrogen bond. The weak intermole...
Examined here are the structures of complexes of benzophenone microsolvated with up to three water molecules by using broadband rotational spectroscopy and the cold conditions of a molecular jet. The analysis shows that the water molecules dock sideways on benzophenone for the water monomer and dimer moieties, and they move above one of the aromati...
Nuclear quadrupole coupling arises from the interaction of the nuclear quadrupole moment with the electric field gradient. Thus, it is associated with electron occupancy and the electronic structure of molecules. We demonstrate a simple method for planar molecules based on a direct correlation between the out-of-plane quadrupole coupling constant a...
The subtle discrepancy between the experimental and theoretical structures of the Ph2CO‐(H2O)3 complex has been unveiled. An open‐looped structure, instead of the cyclic structure, of the water trimer moiety above one of the π clouds was determined by rotational spectroscopy.
Abstract
Examined here are the structures of complexes of benzophenone m...
Microsolvated complexes of ethyl carbamate (urethane) with up to three water molecules formed in a supersonic expansion have been characterized by high-resolution microwave spectroscopy. Both chirped-pulse and cavity Fourier transform microwave spectrometers covering the 2-13 GHz frequency range have been used. The structures of the complexes have...
Diadamantyl ether (DAE, C20H30O) represents a good model to study the interplay between London dispersion and hydrogen‐bond interactions. By using broadband rotational spectroscopy, an accurate experimental structure of the diadamantyl ether monomer is obtained and its aggregates with water and a variety of aliphatic alcohols of increasing size are...
The rotational spectrum of 3-methylphenylacetylene has been recorded in the 2–8 GHz region using a chirped-pulse broadband microwave spectrometer. Torsion-rotation transition splittings are observed from a tunneling motion along the methyl internal rotation axis. The XIAM program was used to characterize the splitting, yielding an internal rotation...
The structure of butyl carbamate and of its complex with water generated in a supersonic expansion has been characterized by Fourier transform microwave spectroscopy. Up to 13 low-energy conformations of the monomer have been predicted which differ in the relative orientation of the butyl chain and the amide group. However, only three conformations...
The microsolvated complexes of formanilide, generated in a supersonic expansion, have been observed by Fourier transform microwave spectroscopy. Three 1:1 and one 1:2 formanilide-water adducts have been observed and their structure characterized by the measurement of isotopologue rotational spectra. In one of the monohydrated complexes and in the d...
Hydrogen-bonded complexes between ibuprofen and water generated in a supersonic expansion were characterized by chirped-pulse Fourier transform microwave spectroscopy in the 2-8 GHz frequency range. Four spectra were observed allowing to determine their rotational parameters. Comparison with quantum-chemical calculations led to their identification...
Water self-association dominates the formation of microsolvated molecular clusters which may give rise to complex structures resembling those of pure water clusters. We present a rotational study of the complex formamide-(H2O)3 formed in a supersonic jet and several monosubstituted isotopologues. Formamide and water molecules form a four-body seque...
In the current work we present a detailed analysis of the chiral molecule pulegone, which is a constituent of essential oils, using broadband rotational spectroscopy. Two conformers are observed under the cold conditions of a molecular jet. We report an accurate experimentally determined structure for the lowest energy conformer. For both conformer...
Some of the most used DFT methods together with MP2 have been tested using 6-311++G(d,p) and TZVP basis sets to probe their usefulness in prediction of the rotational spectra of several microsolvated complexes of formamide, t-N-methylformamide, glycine and β-propiolactone. Results obtained for the rotational parameters and the prediction of the spe...
Conformational flexibility is intrinsically related to the functionality of biomolecules. Elucidation of the potential energy surface is thus a necessary step towards understanding the mechanisms for molecular recognition such as docking of small organic molecules to larger macromolecular systems. In this work, we use broadband rotational spectrosc...
The rotational spectrum of formamide2 -H2 O formed in a supersonic jet has been characterized by Fourier-transform microwave spectroscopy. This adduct provides a simple model of water-mediated interaction involving the amide linkages, as occur in protein folding or amide-association processes, showing the interplay between self-association and solv...
The rotational spectrum of formamide2–H2O formed in a supersonic jet has been characterized by Fourier-transform microwave spectroscopy. This adduct provides a simple model of water-mediated interaction involving the amide linkages, as occur in protein folding or amide-association processes, showing the interplay between self-association and solvat...
In secondary electrospray ionization (SESI) systems, gaseous analytes exposed to an elecrospray plume become ionized after charge is transferred from the charging electrosprayed particles to the sample species. Current SESI systems have shown a certain potential. However, their ionization efficiency is limited by space charge repulsion and by the h...