Chiral aggregates of indan-1-ol with secondary alcohols and water: Laser spectroscopy in supersonic beams
文献信息
A. Paladini, M. Satta, D. Catone, S. Piccirillo, M. Speranza
One color, mass selected resonant two-photon ionization (1cR2PI) spectra of supersonically expanded bare (R)-(−)indan-1-ol (IR) and its complexes with chiral and achiral molecules (solv) have been investigated. The excitation spectrum of bare IR has been analyzed and discussed on the basis of theoretical predictions at the B3LYP/6-31G** level of theory. The excitation spectra of its diastereomeric complexes with (R)-(−)-and (S)-(+)hexan-2-ol (XR or XS, respectively) and water (W) are characterized by significant shifts of their S0 ← S1 band origin relative to that of bare IR. The extent and the direction of these shifts are found to depend upon the structure and the configuration of solv and are attributed to different short-range interactions in the ground and excited [IR·solv] complexes. In particular the [IR·W]n complexes display band origins blue-shifted relative to that of bare IR, attributed to the presence of an O–H⋯π electrostatic interaction between IR and W in [IR·W]n. The [IR·XR] and [IR·XS] equilibrium structures have been calculated by a molecular dynamical (MM3) sampling and PM3 semiempirical local optimization.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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