Molecules and Biomolecules
Investigation of structure, conformational and tautomeric equilibria, nuclear field gradients, electric dipole moments, potential energy surfaces of isolated molecules by microwave spectroscopy.
Modeling
Rotational data can be directly compared to theoretical data calculated in the isolated phase. Extensive modeling is essential for the correct interpretation of the results.
Non Covalent Interactions
A wealth of structural and dynamical information can be obtained from the study of high resolution spectra of molecular clusters generated in a cold supersonic expansion by means of highly resolved spectroscopic methods. The data obtained, generally lead to the determination of the structures of the stable conformations. In addition, in the case of weakly bound molecular complexes it is usual to observe the effects of internal motions due to the shallowness of the potential energy surfaces involved and the flexibility of the systems
Microsolvation
A wealth of structural and dynamical information can be obtained from the study of high resolution spectra of molecular clusters generated in a cold supersonic expansion by means of highly resolved spectroscopic methods. The data obtained, generally lead to the determination of the structures of the stable conformations. In addition, in the case of weakly bound molecular complexes it is usual to observe the effects of internal motions due to the shallowness of the potential energy surfaces involved and the flexibility of the systems
Proton transfer
Tunneling effects have been measured in the pulsed jet Fourier transform microwave spectra of dimers of the carboxylic acid bimolecule. The tunneling splittings are originated by the concerted proton transfer of the two carboxylic hydrogens. From the values of these splittings for the OH−OH and OD−OD species, it is possible to model/size the barrier to the concerted double proton transfer.
Tuning of molecular properties
Tuning of molecular properties through understanding the effects of atom or molecular group substitutions is a very important research theme in chemistry. In many cases the properties of molecules in the condensed phase are affected by non-covalent interactions, such as those occurring with the solvent or with reacting partners or in the case of drugs with their receptors. Study at the molecular level of how the substitution of atoms can change intermolecular interactions is particularly interesting.
