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EnglishThe 1:1 complex of ammonia with pyridine is characterized by using state-of-the-art quantum-chemical computations combined with pulsed-jet Fourier-transform microwave spectroscopy. The computed potential energy landscape indicates the formation of a stable σ-type complex, which is confirmed experimentally: analysis of the rotational spectrum shows the presence of only one 1:1 pyridine-ammonia adduct. Each rotational transition is split into several components owing to the internal rotation of NH3 around its C3 axis and to the hyperfine structure of both (14) N quadrupolar nuclei, thus providing unequivocal proof that the two molecules form a σ-type complex involving both a N-H⋅⋅⋅N and a C-H⋅⋅⋅N hydrogen bond. The dissociation energy (BSSE- and ZPE-corrected) is estimated to be 11.5 kJ mol(-1) . This work represents the first application of an accurate yet efficient computational scheme, designed for the investigation of small biomolecules, to a molecular cluster.
| Titolo: | Noncovalent Interactions and Internal Dynamics in Pyridine-Ammonia: A Combined Quantum-Chemical and Microwave Spectroscopy Study | |
| Autori: | ||
| Data di pubblicazione: | 2017 | |
| Rivista: | ||
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1002/chem.201606014 | |
| Settore Scientifico Disciplinare: | Settore CHIM/02 - Chimica Fisica Settore CHIM/03 - Chimica Generale e Inorganica | |
| Parole Chiave: | equilibrium structures; hydrogen bonds; pyridine-ammonia complexes; quantum chemistry; rotational spectroscopy | |
| Handle: | http://hdl.handle.net/11384/66163 | |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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