Understanding the relationships between thermochemical information and structural and reactivity data is the main long-term objective of the Molecular Energetics group.
The thermodynamic stability of molecules, as measured by standard enthalpies of formation and bond dissociation enthalpies (also known as bond strengths), can be rationalized by investigating the relationships between those properties and bond lengths and angles, steric and electronic parameters, activation energies, etc. These relationships allow the development of methodologies to predict data for molecules that have never been subjected to thermochemical investigation. The energetics of intermolecular interactions is also very important because it regulates phenomena such as the dissolution of a solute in a solvent and the structural organization of molecules in crystals. Based on these studies it is possible, for example, to understand many aspects of polymorphism occurrence and to elucidate the role of solvents in chemical reactivity.
The research carried out at the Molecular Energetics group relies on a variety of experimental techniques, such as X-ray diffraction, microscopy, reaction and combustion calorimetry, Calvet-drop microcalorimetry, flow-calorimetry, time-resolved photoacoustic calorimetry, and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS), along with quantum chemical methods. The group has also a long tradition in instrument building and database development.