Protonation in Heteronuclear Diatomic Molecules: Same Molecule, Different Proton Affinities
Keywords:
Protonation, Heteronuclear, Diatomic, Proton affinity PA, Computational methods.Abstract
Communication in Physical Sciences 2020, 6(2):835-844
Authors: Emmanuel E. Etim* Oko Emmanuel, Godwin and Sulaiman Adeoye Olagboye
Received 22 March 2020/Accepted 28 December 2020
Every heteronuclear diatomic molecular species has two possible sites for protonation giving rise to two possible proton affinity values for a single molecule but experimentally only one proton affinity value is measured for each molecular species with no information regarding where the proton is attached in the molecule. This present work aimed at calculating the proton affinity (PA) of heteronuclear diatomic molecules, specifying which site favors protonation and observing common and rare trends in proton Affinity. In this work, quantum chemical calculations were employed to calculate PA of nitrogen (I) oxide, oxygen monofluoride, carbon(ii)oxie, phosphorus monoxide, silicon(II)oxide, silicon monosulfide, phosphorus mononitride, carbon monosulphide, and phosphorus monosulfide. The indicated that in the heteronuclear diatomic molecules, the best site of protonation corresponds to the most stable protonated analogue, the experimentally assigned value also corresponds to the most stable protonated analogue. These results also aid in indicating the possible factors which could influence the best site of protonation such as bonding nature, stability of the protonated analogue, electron density/electronegativity and Periodic trend.
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