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View article: Microhydration Dynamics in Molecular Photoswitches: Equilibrium State Reconfiguration in Imine‐Based Architectures
Microhydration Dynamics in Molecular Photoswitches: Equilibrium State Reconfiguration in Imine‐Based Architectures Open
The functional performance of a molecular photoswitch relies strongly on its ability to undergo structural changes in solution. In this context, microsolvation studies in the gas phase provide access to the conformational panorama of these…
View article: Microhydration Dynamics in Molecular Photoswitches: Equilibrium State Reconfiguration in Imine‐Based Architectures
Microhydration Dynamics in Molecular Photoswitches: Equilibrium State Reconfiguration in Imine‐Based Architectures Open
The functional performance of a molecular photoswitch relies strongly on its ability to undergo structural changes in solution. In this context, microsolvation studies in the gas phase provide access to the conformational panorama of these…
View article: Hydrogen Bond Interaction Networks in the Mixed Pentamers of Hydrogen Sulfide and Water
Hydrogen Bond Interaction Networks in the Mixed Pentamers of Hydrogen Sulfide and Water Open
The observation of gas-phase water clusters has been instrumental in understanding water aggregation and cooperativity, paving the way for solvation models in the bulk. However, the characterization of hydrogen sulfide self-aggregation is …
View article: Elucidating the Structures of Substituted Adamantyl Esters and Ethers Using Rotational Spectroscopy and Computations
Elucidating the Structures of Substituted Adamantyl Esters and Ethers Using Rotational Spectroscopy and Computations Open
Adamantane derivatives are promising candidates in the design of new materials with unique properties. In this study, the molecular structure of a series of adamantyl esters and ethers with an increasing substituent size using broadband ro…
View article: Varying Projection Quality of Good Local Electric Field Gradients of Monochlorobenzaldehydes
Varying Projection Quality of Good Local Electric Field Gradients of Monochlorobenzaldehydes Open
Rotational spectroscopy is an excellent tool for structure determination, which can provide additional insights into local electronic structure by investigating the hyperfine pattern due to nuclear quadrupole coupling. Jet-cooled molecules…
View article: Hydrogen-bond-assisted conformational selection of picaridin in the gas phase
Hydrogen-bond-assisted conformational selection of picaridin in the gas phase Open
Understanding the intrinsic shape of bioactive molecules such as picaridin is key to elucidating their mode of action.
View article: Accurate Experimental Structure of 1‐Chloronaphthalene
Accurate Experimental Structure of 1‐Chloronaphthalene Open
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 rotati…
View article: Gas-Phase Characterization of Adipic Acid, 6-Hydroxycaproic Acid, and Their Thermal Decomposition Products by Rotational Spectroscopy
Gas-Phase Characterization of Adipic Acid, 6-Hydroxycaproic Acid, and Their Thermal Decomposition Products by Rotational Spectroscopy Open
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…
View article: Shape and interactions of the synthetic repellent DEET
Shape and interactions of the synthetic repellent DEET Open
Four conformations of the widely used insect repellent DEET have been observed in the gas phase by broadband microwave spectroscopy. The relative orientation of the alkyl chains provide flexibility resulting in a populated potential energy…
View article: Cover Feature: Increasing Complexity in Adamantyl Thioethers Characterized by Rotational Spectroscopy (ChemPhysChem 23/2023)
Cover Feature: Increasing Complexity in Adamantyl Thioethers Characterized by Rotational Spectroscopy (ChemPhysChem 23/2023) Open
The Cover Feature illustrates similarities and differences between oxygen and sulfur when being part of bulky molecules, as detected by high-resolution rotational spectroscopy. While the change from oxygen to sulfur does not affect much th…
View article: Increasing Complexity in Adamantyl Thioethers Characterized by Rotational Spectroscopy
Increasing Complexity in Adamantyl Thioethers Characterized by Rotational Spectroscopy Open
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 provid…
View article: Conformational analysis of cyclohexyl hydroperoxide by rotational spectroscopy
Conformational analysis of cyclohexyl hydroperoxide by rotational spectroscopy Open
View article: CO<sub>2</sub>Aggregation on Monoethanolamine: Observations from Rotational Spectroscopy
CO<sub>2</sub>Aggregation on Monoethanolamine: Observations from Rotational Spectroscopy Open
The initial stages of the gas‐phase nucleation between CO 2 and monoethanolamine were investigated via broadband rotational spectroscopy with the aid of extensive theoretical structure sampling. Sub‐nanometer‐scale aggregation patterns of …
View article: CO<sub>2</sub>Aggregation on Monoethanolamine: Observations from Rotational Spectroscopy
CO<sub>2</sub>Aggregation on Monoethanolamine: Observations from Rotational Spectroscopy Open
The initial stages of the gas‐phase nucleation between CO 2 and monoethanolamine were investigated via broadband rotational spectroscopy with the aid of extensive theoretical structure sampling. Sub‐nanometer‐scale aggregation patterns of …
View article: The missing conformer: A comprehensive rotational spectroscopy study and astronomical search of two conformers of methyl cyanoacetate
The missing conformer: A comprehensive rotational spectroscopy study and astronomical search of two conformers of methyl cyanoacetate Open
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 …
View article: INTERPLAY OF INTERMOLECULAR INTERACTIONS: COMPLEXES OF 2-DECALONE WITH WATER, BENZENE, AND PHENOL
INTERPLAY OF INTERMOLECULAR INTERACTIONS: COMPLEXES OF 2-DECALONE WITH WATER, BENZENE, AND PHENOL Open
View article: MICROSOLVATION COMPLEXES OF α-METHOXY PHENYLACETIC ACID STUDIED BY MICROWAVE SPECTROSCOPY
MICROSOLVATION COMPLEXES OF α-METHOXY PHENYLACETIC ACID STUDIED BY MICROWAVE SPECTROSCOPY Open
View article: The many forms of alpha-methoxy phenylacetic acid in the gas phase: flexibility, internal dynamics, and their intramolecular interactions
The many forms of alpha-methoxy phenylacetic acid in the gas phase: flexibility, internal dynamics, and their intramolecular interactions Open
Five conformers of the flexible molecule alpha-methoxy phenylacetic acid were identified using rotational spectroscopy. The conformational landscape, internal dynamics, and intramolecular interactions were investigated.
View article: A BROADBAND MICROWAVE STUDY OF ISOLATED &#945;-METHOXY PHENYLACETIC ACID: STRUCTURE, INTERNAL ROTATION, AND MICRO-SOLVATION
A BROADBAND MICROWAVE STUDY OF ISOLATED α-METHOXY PHENYLACETIC ACID: STRUCTURE, INTERNAL ROTATION, AND MICRO-SOLVATION Open
Mandelic acid and its derivatives are useful as chiral synthons in the chemical and pharmaceutical industry because of their versatility. Their wide use in organic reactions makes them an important case to study solute-solvent interactions…
View article: MICROWAVE STUDY COMPLEMENTED WITH COMPUTATIONAL DATA OF MONO-CHLOROBENZALDEHYDES
MICROWAVE STUDY COMPLEMENTED WITH COMPUTATIONAL DATA OF MONO-CHLOROBENZALDEHYDES Open
The coupling of the quadrupolar moment of a nucleus to the molecular rotation causes hyperfine splitting of the rotational transitions, which provides important information about electronic environment and therefore chemical properties. It…
View article: MENTHYL ACETATE. A NEW LINK IN THE CHAIN OF ACETATES STUDIED WITH ROTATIONAL SPECTROSCOPY
MENTHYL ACETATE. A NEW LINK IN THE CHAIN OF ACETATES STUDIED WITH ROTATIONAL SPECTROSCOPY Open
Natural essential oils have nowadays a vast range of applications in different areas, from medicine and pharmacology, to food industry and cosmetics. They are composed of several, structurally often similar constituents. Due to the high re…
View article: TIME-RESOLVED ROTATIONAL SPECTROSCOPY OF CARBOXYLIC ACIDS. IDENTIFICATION AND QUANTIFICATION OF THE COMPONENTS FROM HEATING ADIPIC ACID.
TIME-RESOLVED ROTATIONAL SPECTROSCOPY OF CARBOXYLIC ACIDS. IDENTIFICATION AND QUANTIFICATION OF THE COMPONENTS FROM HEATING ADIPIC ACID. Open
Adipic acid (C$_{6}$H$_{10}$O$_{4}$), a linear dicarboxylic acid, is of great importance in industry as a precursor for the production of nylon and as food additive (E355) to regulate the acidity of the product. Adipic acid is a stable com…
View article: ROTATIONAL SPECTROSCOPY OF IMINE-BASED MOLECULAR SWITCHES: ISOLATED AND MICRO-SOLVATED
ROTATIONAL SPECTROSCOPY OF IMINE-BASED MOLECULAR SWITCHES: ISOLATED AND MICRO-SOLVATED Open
Imine-based molecular motors and switches\\footnote{L. Greb, A. Eichh\\"{o}fer, J.-M. Lehn, \\textit{Angew. Chem. Int. Ed.}, \\textbf{2015}, 54, 14345-14348} have been recently developed, and many of their properties remain largely unexplo…
View article: COMPREHENSIVE ROTATIONAL SPECTROSCOPY OF METHYL CYANOACETATE FOR ASTRONOMICAL SEARCHES
COMPREHENSIVE ROTATIONAL SPECTROSCOPY OF METHYL CYANOACETATE FOR ASTRONOMICAL SEARCHES Open
Out of the more than 200 individual molecular species already identified in the ISM, nearly 16\\% of the molecules contain a cyano functional group (see www.astro.uni-koeln.de/cdms/molecules). An interesting extension to this is studying m…
View article: Do Docking Sites Persist Upon Fluorination? The Diadamantyl Ether‐Aromatics Challenge for Rotational Spectroscopy and Theory
Do Docking Sites Persist Upon Fluorination? The Diadamantyl Ether‐Aromatics Challenge for Rotational Spectroscopy and Theory Open
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 hin…
View article: Switching Hydrogen Bonding to π-Stacking: The Thiophenol Dimer and Trimer
Switching Hydrogen Bonding to π-Stacking: The Thiophenol Dimer and Trimer Open
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…
View article: How does the composition of a PAH influence its microsolvation? A rotational spectroscopy study of the phenanthrene–water and phenanthridine–water clusters
How does the composition of a PAH influence its microsolvation? A rotational spectroscopy study of the phenanthrene–water and phenanthridine–water clusters Open
The influence of a nitrogen atom in the backbone of a PAH was revealed by the hydrated clusters of phenanthrene and phenanthridine in a rotational spectroscopy study. Background image credit: NASA, ESA, and the Hubble Heritage Team (STScI/…
View article: Rovibronic signatures of molecular aggregation in the gas phase: subtle homochirality trends in the dimer, trimer and tetramer of benzyl alcohol
Rovibronic signatures of molecular aggregation in the gas phase: subtle homochirality trends in the dimer, trimer and tetramer of benzyl alcohol Open
A multi-methodological investigation on the transiently chiral benzyl alcohol reveals a consistent preference for homochiral aggregation from the dimer to the tetramer.
View article: New findings from old data: A semi-experimental value for the <i>eQq</i> of the nitrogen atom
New findings from old data: A semi-experimental value for the <i>eQq</i> of the nitrogen atom Open
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 me…
View article: Unlocking the Water Trimer Loop: Isotopic Study of Benzophenone‐(H<sub>2</sub>O)<sub>1–3</sub>Clusters with Rotational Spectroscopy
Unlocking the Water Trimer Loop: Isotopic Study of Benzophenone‐(H<sub>2</sub>O)<sub>1–3</sub>Clusters with Rotational Spectroscopy Open
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…