RT info:eu-repo/semantics/article
T1 Rotational investigation of Biarylic Thienyl Pyridines and their Monohydrates: The role of the S···N intramolecular interaction
A1 Heras Elvira, Domingo
A1 Li, Wenqin
A1 Alkorta, Ibon
A1 Pinacho Gómez, Ruth
A1 Enríquez Giraudo, María Lourdes
A1 Rubio García, José Emiliano
A1 Pérez Cuadrado, Cristobal
A1 Lesarri Gómez, Alberto Eugenio
K1 Thienyl pyridines
K1 Intermolecular aggregates
K1 Microsolvation
K1 23 Química
AB We used jet-cooled broadband rotational spectroscopy and quantum mechanical calculations to study the po-tential energy surface, molecular structure and intra- and intermolecular interactions of the biarylic thienylpyridines of 2-(2-thienyl)pyridine and 2-(2-pyridyl)benzothiophene and their monohydrates. Two isomers of thebare molecules were identified in the gas phase, characterized by planar structures and zusammen (Z) or entgegen(E) orientations around the ring junction. A single Z-isomer was observed for both monohydrates, primarystabilized by a hydroxyl-to-nitrogen (O-H⋅⋅⋅N) hydrogen bond and secondary C-H⋅⋅⋅O interactions. The compu-tational study included D3 dispersion-corrected hybrid (B3LYP) and double hybrid (B2PLYP) density functionalmethods, with additional calculations at the RI-MP2 and DLPNO-CCSD(T) levels. NBO calculations examined thedonor-acceptor hyperconjugative effects involving the nitrogen and sulfur atoms, suggesting that their partici-pation in the larger stability of the Z form is not decisive and may involve other intramolecular interactions. Inparticular, examination of the electronic density shifts (EDS) further suggests that non-covalent N⋅⋅⋅S chalcogeninteractions partially contribute to the preference for the Z conformation
PB Elsevier
SN 0022-4073
YR 2026
FD 2026
LK https://uvadoc.uva.es/handle/10324/82710
UL https://uvadoc.uva.es/handle/10324/82710
LA eng
NO Journal of Quantitative Spectroscopy and Radiative Transfer, 2026, vol. 353, p. 109857
NO Producción Científica
DS UVaDOC
RD 14-feb-2026