Comparative Studies of H+(C6H6)(H2O)1,2 and H+(C5H5N)(H2O)1,2 by DFT Calculations and IR Spectroscopy
Keyword(s):
Protonated benzene–water and pyridine–water complexes have been investigated by density functional theory (DFT) calculations and infrared (IR) spectroscopy. The calculations performed at the B3LYP/6–31+G* level predict that there exist several stable isomers for H+(C6H6)(H2O)1,2 with two distinct ion cores, C6H7+ and H3O+. In contrast, only the C5H5NH+-centred form can be found for H+(C5H5N)(H2O)1,2, arising from the higher proton affinity of pyridine compared to that of benzene and water. Vibrational predissociation spectroscopic measurements of H+(C6H6)(H2O)2 and H+(C5H5N)(H2O)2 support the predictions.
2016 ◽
Vol 18
(6)
◽
pp. 4871-4880
◽
2019 ◽
Vol 21
(6)
◽
pp. 3227-3241
◽
2018 ◽
Vol 74
(12)
◽
pp. 1641-1649
Keyword(s):