RT info:eu-repo/semantics/article
T1 Rotational Characterization of an n → π* Interaction in a Pyridine–Formaldehyde Adduct
A1 Blanco Rodríguez, Susana
A1 López Alonso, Juan Carlos
K1 Espectroscopía de rotación
K1 Quimica
K1 rotational spectroscopy
K1 structure
K1 non covalent interaction
K1 n - pi interaction
K1 pyridine - formaldehyde
K1 molecular complexes
K1 23 Química
K1 2301.13 Espectroscopia de Microondas
K1 2307 Química Física
AB The rotational spectrum of the pyridine–formaldehyde adduct generated in a supersonic expansion has been analyzed using Fourier transform microwave spectroscopy. The spectrum shows the quadrupole coupling hyperfine structure due to the presence of 14N. The spectra of the parent, 13C and 15N isotopologues have been observed to investigate its structure. The complex shows a Cs symmetry with the plane of pyridine bisecting the <HCH angle of formaldehyde and the N atom located along the Bürgi-Dunitz trajectory of nucleophile addition to a carbonyl group (r(N-C)=2.855(4) Å, <NC=O=102.8(6)º). From this structure and with the help of ab initio computations and natural bond orbital analysis it is shown unambiguously that pyridine links to formaldehyde, the smallest molecule bearing a carbonyl group, through an n->pi* interaction together with a weak C-H...O bond.
PB American Chemical Society
SN 1948-7185
YR 2018
FD 2018
LK http://uvadoc.uva.es/handle/10324/46299
UL http://uvadoc.uva.es/handle/10324/46299
LA spa
NO The Journal of Physical Chemistry Letters, 2018, 9, 4632-4637
DS UVaDOC
RD 24-abr-2024