Browsing Artículos by Author "Lesarri, Alberto"
Now showing items 1-5 of 5
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Competition between O–H and S–H intermolecular interactions in conformationally complex systems: The 2-Phenylethanethiol and 2-Phenylethanol dimers
Torres Hernández, Fernando; Pinillos, Paul; Li, Wenqin; Saragi, Rizalina Tama; Camiruaga Leza, Ander; Juanes, Marcos; Usabiaga Gutiérrez, Imanol; Lesarri, Alberto; Fernández González, José Andrés (ACS, 2024-05)Noncovalent interactions involving sulfur centers play a relevant role in biological and chemical environments. Yet, detailed molecular descriptions are scarce and limited to very simple model systems. Here we explore the ... -
Molecular Recognition, Transient Chirality and Sulfur Hydrogen Bonding in the Benzyl Mercaptan Dimer
Saragi, Rizalina Tama; Juanes, Marcos; Pinacho, Ruth; Rubio García, José Emiliano; Fernández González, José Andrés ; Lesarri, Alberto (MDPI, 2021-10-26)The homodimers of transiently chiral molecules offer physical insight into the process of molecular recognition, the preference for homo or heterochiral aggregation and the nature of the non-covalent interactions stabilizing ... -
Rovibronic signatures of molecular aggregation in the gas phase: subtle homochirality trends in the dimer, trimer and tetramer of benzyl alcohol.
Medel, Robert; Camiruaga Leza, Ander; Saragi, Rizalina Tama; Pinacho Davidson, Pedro Pablo; Pérez, Cristóbal; Schnell, Melanie; Lesarri, Alberto; Suhm, Martin A.; Fernández, José (Royal Society of Chemistry, 2021-10-27)[EN]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 ... -
The equilibrium molecular structures of 2-deoxyribose and fructose by the semiexperimental mixed estimation method and coupled-cluster computations
Vogt, Natalja; Demaison, Jean; Cocinero Pérez, Emilio José; Écija Verdejo, Patricia; Lesarri, Alberto; Rudolph, Heinz Dieter; Vogt, Jürgen (Royal Society of Chemistry, 2016-06-21)Fructose and deoxyribose (24 and 19 atoms, respectively) are too large for determining accurate equilibrium structures, either by high-level ab initio methods or by experiments alone. We show in this work that the ... -
The Six Isomers of the Cyclohexanol Dimer: A Delicate Test for Dispersion Models
Juanes, Marcos; Usabiaga Gutiérrez, Imanol; León Ona, Iker; Evangelisti, Luca; Fernández González, José Andrés ; Lesarri, Alberto (Wiley, 2020)The cyclohexanol homodimer acts as a delicate test model of the role of dispersion forces in intermolecular association. Whereas phenol produces a single dimer, the suppression of π interactions and the larger conformational ...