How Hot are Your Ions Really? A Threshold Collision-Induced Dissociation Study of Substituted Benzylpyridinium "Thermometer" Ions

Journal of the American Society for Mass Spectrometry
John E CarpenterP B Armentrout

Abstract

The first absolute experimental bond dissociation energies (BDEs) for the main heterolytic bond cleavages of four benzylpyridinium "thermometer" ions are measured using threshold collision-induced dissociation in a guided ion beam tandem mass spectrometer. In this experiment, substituted benzylpyridinium ions are introduced into the apparatus using an electrospray ionization source, thermalized, and collided with Xe at varied kinetic energies to determine absolute cross-sections for these reactions. Various effects are accounted for, including kinetic shifts, multiple collisions, and internal and kinetic energy distributions. These experimentally measured 0 K BDEs are compared with computationally predicted values at the B3LYP-GD3BJ, M06-GD3, and MP2(full) levels of theory with a 6-311+G(2d,2p) basis set using vibrational frequencies and geometries determined at the B3LYP/6-311+G(d,p) level. Additional dissociation pathways are observed for nitrobenzylpyridinium experimentally and investigated using these same levels of theory. Experimental BDEs are also compared against values in the literature at the AM1, HF, B3LYP, B3P86, and CCSD(T) levels of theory. Of the calculated values obtained in this work, the MP2(full) level of the...Continue Reading

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Citations

Aug 31, 2018·Journal of the American Society for Mass Spectrometry·Georgia C BolesP B Armentrout
Feb 1, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Anamarija BrišJana Roithová
Nov 4, 2017·The Journal of Chemical Physics·Mohammadreza RezaeeP B Armentrout
Aug 16, 2017·The Journal of Chemical Physics·Rebecca A Coates, P B Armentrout
Dec 7, 2017·Physical Chemistry Chemical Physics : PCCP·Rebecca A Coates, P B Armentrout
Nov 5, 2019·Journal of Proteomics·Bright D DanquahMichael O Glocker
Feb 19, 2021·The Journal of Organic Chemistry·Niklas F Eisele, Konrad Koszinowski
Mar 10, 2019·Journal of the American Society for Mass Spectrometry·A Mookherjee, P B Armentrout
Aug 11, 2019·Journal of the American Society for Mass Spectrometry·Maha T AbutokaikahBenjamin J Bythell
Jun 24, 2021·The Journal of Physical Chemistry Letters·Christian Ieritano, W Scott Hopkins
Jul 17, 2021·The Journal of Physical Chemistry. a·Hanh D M PhamP B Armentrout
Nov 20, 2020·Journal of the American Society for Mass Spectrometry·Abdul MalikWilliam L Hase
Jun 9, 2020·Journal of the American Society for Mass Spectrometry·Cameron N NaylorBrian H Clowers
Mar 30, 2018·Journal of Chemical Theory and Computation·Tamara HuschMarkus Reiher
Jan 23, 2020·Journal of the American Society for Mass Spectrometry·Christian IeritanoW Scott Hopkins
Jan 31, 2019·The Journal of Physical Chemistry. a·Oxana Sander, P B Armentrout
Jul 4, 2021·Analytical and Bioanalytical Chemistry·Clara MarkertThomas R Covey
Jan 5, 2022·Journal of the American Society for Mass Spectrometry·Abhigya Mookherjee, P B Armentrout

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