Susana Blanco
YOU?
Author Swipe
View article: Conformational and structural predictions of α-aminoadipic acid
Conformational and structural predictions of α-aminoadipic acid Open
The conformational landscape and equilibrium structure of α-aminoadipic acid have been studied by means of computational quantum methods. A final set of 17 conformers with relative energies lower than 900 cm−1 (10.75 kJ/mol) has been obtai…
View article: Probing Hydrogen-Bonding Preferences and Methyl Internal Rotation in Sotolon and Sotolon-(H2O)1,2
Probing Hydrogen-Bonding Preferences and Methyl Internal Rotation in Sotolon and Sotolon-(H2O)1,2 Open
Sotolon is a chiral furanone derivative featuring three distinct oxygen atoms at carbonyl, hydroxyl, and cyclic ether groups that can serve as hydrogen-bond acceptor sites, making it an ideal model system for probing water’s preferential i…
View article: Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex
Unveiling the Dual Nature of the Smallest Aqueous Ferrocene Complex Open
The structure of the ferrocene‐water ((Cp) 2 Fe:H 2 O) complex has been characterized by combining state of the art rotational spectroscopy and computational chemistry. Two structures have been retrieved experimentally where water interact…
View article: Atropisomerism of diflunisal unveiled by rotational spectroscopy and quantum chemical calculations
Atropisomerism of diflunisal unveiled by rotational spectroscopy and quantum chemical calculations Open
The most stable conformer of laser-ablated diflunisal has been isolated in a supersonic expansion and experimentally detected through high-resolution chirped-pulse rotational spectroscopy. State-of-the-art chemical calculations allowed to …
View article: The effect of microsolvation on the structure, nuclear quadrupole coupling, and internal rotation: The methyl carbamate⋯(H2O)1–3 complexes
The effect of microsolvation on the structure, nuclear quadrupole coupling, and internal rotation: The methyl carbamate⋯(H2O)1–3 complexes Open
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 c…
View article: Molecular Structure of Salicylic Acid and Its Hydrates: A Rotational Spectroscopy Study
Molecular Structure of Salicylic Acid and Its Hydrates: A Rotational Spectroscopy Study Open
We present a study of salicylic acid and its hydrates, with up to four water molecules, done by employing chirped-pulse Fourier transform microwave spectroscopy. We employed the spectral data set of the parent, 13C, and 2H isotopologues to…
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: Conformational isomerism in trans-3-methoxycinnamic acid: From solid to gas phase
Conformational isomerism in trans-3-methoxycinnamic acid: From solid to gas phase Open
The rotational spectrum of laser ablated trans-3-methoxycinnamic acid has been observed in the 2-8 GHz range using chirped-pulse Fourier transform microwave spectroscopy coupled to a supersonic jet and adapted to support a laser ablation v…
View article: Structure and dynamics of 3′-aminoacetophenone and 4′-aminoacetophenone from rotational spectroscopy
Structure and dynamics of 3′-aminoacetophenone and 4′-aminoacetophenone from rotational spectroscopy Open
Molecules are flexible objects. Despite the rigidity of the phenyl ring, aminoacetophenones in the gas phase are prototype systems suitable for the study of several internal motions: acetyl torsion, methyl internal rotation and amine roto-…
View article: The Role of the Transient Atropisomerism and Chirality of Flurbiprofen Unveiled by Laser‐Ablation Rotational Spectroscopy
The Role of the Transient Atropisomerism and Chirality of Flurbiprofen Unveiled by Laser‐Ablation Rotational Spectroscopy Open
The combination of atropisomerism and chirality in flurbiprofen is shown to be relevant concerning its pharmacological activity. The two most stable conformers of a total of eight theoretically predicted for each R ‐ or S ‐ flurbiprofen en…
View article: The Conformations of Isolated Gallic Acid: A Laser-Ablation Rotational Study
The Conformations of Isolated Gallic Acid: A Laser-Ablation Rotational Study Open
The rotational spectrum of laser-ablated gallic acid has been recorded using CP-FTMW spectroscopy. Two rotamers have been detected, and their rotational spectra have been assigned and analyzed to obtain the molecular spectroscopic paramete…
View article: Probing intra- and inter-molecular interactions through rotational spectroscopy: The case of the odorant 2′-aminoacetophenone and its 1:1 water and neon complexes
Probing intra- and inter-molecular interactions through rotational spectroscopy: The case of the odorant 2′-aminoacetophenone and its 1:1 water and neon complexes Open
The chirped-pulse Fourier transform microwave spectrum of 2′-aminoacetophenone, an aromatic chemical species with odorant properties, has been recorded in the 2–8 GHz frequency range and analyzed, obtaining precise information on the struc…
View article: Characterizing the n→π* interaction of pyridine with small ketones: a rotational study of pyridine⋯acetone and pyridine⋯2-butanone
Characterizing the n→π* interaction of pyridine with small ketones: a rotational study of pyridine⋯acetone and pyridine⋯2-butanone Open
The main interactions between pyridine and small ketones are a N⋯CO n→π * tetrel bond and a C–H⋯O weak hydrogen bond as shown in this rotational study of the complexes pyridine⋯acetone and pyridine⋯2-butanone.
View article: Perfluorination of Aromatic Compounds Reinforce Their van der Waals Interactions with Rare Gases: The Rotational Spectrum of Pentafluoropyridine-Ne
Perfluorination of Aromatic Compounds Reinforce Their van der Waals Interactions with Rare Gases: The Rotational Spectrum of Pentafluoropyridine-Ne Open
The rotational spectrum of the pentafluoropyridine-Ne complex, generated in a supersonic jet, has been investigated using chirped-pulse microwave Fourier transform spectroscopy in the 2–8 GHz range. The spectra of the 20Ne and 22Ne species…
View article: Decoding the Structure of Non-Proteinogenic Amino Acids: The Rotational Spectrum of Jet-Cooled Laser-Ablated Thioproline
Decoding the Structure of Non-Proteinogenic Amino Acids: The Rotational Spectrum of Jet-Cooled Laser-Ablated Thioproline Open
The broadband rotational spectrum of jet-cooled laser-ablated thioproline was recorded. Two conformers of this system were observed and identified with the help of DFT and ab initio computations by comparison of the observed and calculated…
View article: How Aromatic Fluorination Exchanges the Interaction Role of Pyridine with Carbonyl Compounds: The Formaldehyde Adduct
How Aromatic Fluorination Exchanges the Interaction Role of Pyridine with Carbonyl Compounds: The Formaldehyde Adduct Open
The rotational spectrum of the weakly bound complex pentafluoropyridine⋅⋅⋅formaldehyde has been investigated using Fourier transform microwave spectroscopy. From the analysis of the rotational parameters of the parent species and of the 13…
View article: ROTATIONAL SPECTRUM OF 2-AMINOACETOPHENONE AND ITS 1:1 WATER COMPLEX
ROTATIONAL SPECTRUM OF 2-AMINOACETOPHENONE AND ITS 1:1 WATER COMPLEX Open
2-aminoacetophenone is a grape sweet odorant and foxy natural occurring compound. It can be found in fruits, milk and white wines for which it is responsible for a characteristic flavor within a few months of storage. It has also been foun…
View article: Microwave Detection of Wet Triacetone Triperoxide (TATP): Non‐Covalent Forces and Water Dynamics
Microwave Detection of Wet Triacetone Triperoxide (TATP): Non‐Covalent Forces and Water Dynamics Open
The water adducts of triacetone triperoxide (TATP) have been observed by using broadband rotational spectroscopy. This work opens a new way for the gas‐phase detection of this improvised explosive. The observed clusters exhibit unusual wat…
View article: Terpenoids: shape and non-covalent interactions. The rotational spectrum of <i>cis</i>-verbenol and its 1 : 1 water complex
Terpenoids: shape and non-covalent interactions. The rotational spectrum of <i>cis</i>-verbenol and its 1 : 1 water complex Open
In isolated and mono-hydrated verbenol, as in simpler allyl alcohols, the conformational leading force is the OH⋯π interaction.
View article: Microsolvation of ethyl carbamate conformers: effect of carrier gas on the formation of complexes
Microsolvation of ethyl carbamate conformers: effect of carrier gas on the formation of complexes Open
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.
View article: Structure of Butyl Carbamate and of Its Water Complex in the Gas Phase
Structure of Butyl Carbamate and of Its Water Complex in the Gas Phase Open
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 tha…
View article: Cover Feature: Competition Between Intra‐ and Intermolecular Hydrogen Bonding: <i>o</i>‐Anisic Acid⋅⋅⋅Formic Acid Heterodimer (Chem. Eur. J. 53/2019)
Cover Feature: Competition Between Intra‐ and Intermolecular Hydrogen Bonding: <i>o</i>‐Anisic Acid⋅⋅⋅Formic Acid Heterodimer (Chem. Eur. J. 53/2019) Open
Four conformers of the heterodimer o-anisic acid–formic acid, formed in a supersonic expansion, have been probed by Fourier transform microwave spectroscopy. Two of these forms have the typical double intermolecular hydrogen bond cyclic st…