A simple model for metal cation-phosphate interactions in nucleic acids in the gas phase: alkali metal cations and trimethyl phosphate.

Journal of the American Society for Mass Spectrometry
Chunhai RuanM T Rodgers

Abstract

Threshold collision-induced dissociation techniques are employed to determine the bond dissociation energies (BDEs) of complexes of alkali metal cations to trimethyl phosphate, TMP. Endothermic loss of the intact TMP ligand is the only dissociation pathway observed for all complexes. Theoretical calculations at the B3LYP/6-31G* level of theory are used to determine the structures, vibrational frequencies, and rotational constants of neutral TMP and the M+(TMP) complexes. Theoretical BDEs are determined from single point energy calculations at the B3LYP/6-311+G(2d,2p) level using the B3LYP/6-31G* optimized geometries. The agreement between theory and experiment is reasonably good for all complexes except Li+(TMP). The absolute M+-(TMP) BDEs are found to decrease monotonically as the size of the alkali metal cation increases. No activated dissociation was observed for alkali metal cation binding to TMP. The binding of alkali metal cations to TMP is compared with that to acetone and methanol.

References

Mar 31, 1976·Journal of the American Chemical Society·D G GorensteinR K Momii
Apr 1, 1996·Physical Review C: Nuclear Physics·A S MurphyD L Watson

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Citations

Mar 10, 2016·Chemical Reviews·M T Rodgers, P B Armentrout
Feb 10, 2017·Journal of Molecular Modeling·Daniel Garcez S QuattrociocchiLeonardo Moreira da Costa
Aug 27, 2015·European Journal of Mass Spectrometry·Sophie BourcierGuy Bouchoux
Jul 25, 2009·Rapid Communications in Mass Spectrometry : RCM·Gary S GroenewoldMichael J van Stipdonk
Jul 6, 2019·The Journal of Chemical Physics·Bholanath MaityLuigi Cavallo
Sep 24, 2008·The Journal of Physical Chemistry. a·P B ArmentroutM T Rodgers
Sep 6, 2014·Journal of the American Society for Mass Spectrometry·Charly MayeuxLauri Sikk
Aug 3, 2021·Journal of Chemical Theory and Computation·Briana T A BoychukStacey D Wetmore

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