title: Formamide dimers: a computational and matrix isolation study.
abstract: The dimerization of formamide (FMA) has been investigated by matrix isolation spectroscopy, static ab initio calculations, and ab initio molecular dynamics (AIMD) simulations. Comparison of the experimental matrix IR spectra with the ab initio calculations reveals that two types of dimers A and C are predominantly formed, with two and one strong NH...O hydrogen bonds, respectively. This is in accordance with previously published experiments. In addition, there is also experimental evidence for the formation of the thermally labile dimer B after deposition of high concentrations of FMA in solid xenon. The AIMD simulations of the aggregation process show that in all cases dimer C is initially formed, but rearrangement to the more stable doubly hydrogen-bonded structures A or B occurs for a fraction of collisions on the sub-picosecond time scale.
authors: Lehrstuhl für Organische Chemie II and Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum.
authors: Artur
authors: A
authors: Mardyukov
authors: Elsa
authors: E
authors: Sanchez-Garcia
authors: Pawel
authors: P
authors: Rodziewicz
authors: Nikos L
authors: NL
authors: Doltsinis
authors: Wolfram
authors: W
authors: Sander
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D019281:Dimerization; D005559:Formamides / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D013055:Spectrophotometry, Infrared; D013816:Thermodynamics; D013995:Time; D014978:Xenon / Q000737:chemistry
chemical_list: D005559:Formamides; D014978:Xenon; C031066:formamide