Speaker
Description
The study of small clusters in the gas phase offers a unique opportunity to characterize both experimentally and theoretically models of the molecular interactions which occur in bulk water solutions. The conformational space of such systems is generally shaped by non-covalent interactions (NCIs) occurring within the molecule or with the surroundings. Moreover, they usually possess a high number of low-energy conformations undergoing large amplitude motions through shallow potential energy surfaces. For these reasons, the properties of such systems are difficult to predict and are challenging for theoretical calculations.
High-resolution spectroscopy, in particular rotational spectroscopy, allows the deduction of several molecular properties such as structural parameters (e.g. the moment of inertia, electric dipole moments, centrifugal distortion and hyperfine coupling constants (i.e., nuclear quadrupole, spin-rotation, and spin-spin quadrupole) which can be very well determined, both numerically and also in terms of their physical description. The results of high-resolution spectroscopy studies can be directly compared to the outcomes of theoretical calculations as regards the energy order of the stable configurations and their geometries. Consequently, they offer valuable insights into the underlying driving forces governing interactions between water and solute.
The rotational spectroscopy 3-fluorobenzylamine and its water complexes is presented. Very detailed structural information is obtained from the observation of the normal and isotopic species which, integrated with the results of quantum chemical calculations yielded valuable data for structural determination. In addition, these studies also consider the impact of the weak interactions and large amplitude motions and structural averaging correction.
| Keywords | Rotational spectroscopy, fluorine substitution, hydrogen bond, tunneling |
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| This abstract is submitted for.... | HBond 2025 conference |
