Non-covalent interactions and internal dynamics in pyridine-ammonia: A combined quantum-chemical and microwave spectroscopy study
Puzzarini, Cristina
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https://hdl.handle.net/2142/96839
Description
Title
Non-covalent interactions and internal dynamics in pyridine-ammonia: A combined quantum-chemical and microwave spectroscopy study
Author(s)
Puzzarini, Cristina
Contributor(s)
Caminati, Walther
Barone, Vincenzo
Vazart, Fanny
Tasinato, Nicola
Spada, Lorenzo
Issue Date
2017-06-22
Keyword(s)
Clusters/complexes
Date of Ingest
2017-07-27T20:15:01Z
2018-01-29T23:05:07Z
Abstract
The 1:1 complex of ammonia with pyridine has been characterized by using state-of-the-art quantum-chemical computations combined with pulsed-jet Fourier-Transform microwave spectroscopy. The computed potential energy landscape pointed out the formation of a stable $sigma$-type complex, which has been confirmed experimentally: the analysis of the rotational spectrum showed the presence of only one 1:1 pyridine – ammonia adduct. Each rotational transition is split into several components due to the internal rotation of NH$_3$ around its $C_3$ axis and to the hyperfine structure of both $^{14}$N quadrupolar nuclei, thus providing the unequivocal proof that the two molecules form a $sigma$-type complex involving both a N-H$cdots$N and a C-H$cdots$N hydrogen bond. The dissociation energy (BSSE and ZPE corrected) has been estimated to be 11.5 kJ$cdot$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.
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