SARACEN-molecular structures from theory and experiment: the best of both worlds

摘要

Structures of molecules in the gas phase, determined experimentally, provide definitive information about their identity and other properties, free from intermolecular interactions. Available methods have not been applicable to large and asymmetric molecules. Now the SARACEN (Structure Analysis Restrained by Ab initio Calculations for Electron diffractioN) method, using data from computational methods to complement experimental data, has opened the door to full structure determination for all sufficiently volatile molecules.