Austin H Cheng, Alston Lo, Santiago Miret, Brooks H Pate, Alán Aspuru-Guzik
Structure determination is necessary to identify unknown organic molecules, such as those in natural products, forensic samples, the interstellar medium, and laboratory syntheses. Rotational spectroscopy enables structure determination by providing accurate 3D information about small organic molecules via their moments of inertia. Using these moments, Kraitchman analysis determines isotopic substitution coordinates, which are the unsigned |x|, |y|, |z| coordinates of all atoms with natural isotopic abundance, including carbon, nitrogen, and oxygen...
March 28, 2024: Journal of Chemical Physics