Energetics and Dynamics of Intermolecular Proton-Transfer Processes. 2. Ab Initio Direct Dynamics Calculations of the Reaction H3O++ NH3→ NH4++ H2O

1996 ◽  
Vol 100 (38) ◽  
pp. 15388-15392 ◽  
Author(s):  
Heinz-Hermann Bueker ◽  
Trygve Helgaker ◽  
Kenneth Ruud ◽  
Einar Uggerud
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Direct Dynamics ◽  
Transfer Processes ◽  
Intermolecular Proton Transfer

DFT investigation on the intramolecular and intermolecular proton transfer processes in 2-aminobenzothiazole (ABT) in the gas phase and in different solvents

2019 ◽  
Vol 31 (1) ◽  
pp. 243-252
Author(s):  
Nuha Wazzan ◽  
Zaki Safi ◽  
Roqaya Al-Barakati ◽  
Ohoud Al-Qurashi ◽  
Lateefa Al-Khateeb
Keyword(s):  
Proton Transfer ◽  
Gas Phase ◽  
Transfer Processes ◽  
Intermolecular Proton Transfer

Modeling the Effects of O-sulfonation on the CID of Serine

2020 ◽  
Author(s):  
Kenneth Lucas ◽  
George Barnes
Keyword(s):  
Sulfo Group ◽  
High Energy ◽  
Empirical Method ◽  
Side Chain ◽  
Energy Structure ◽  
Direct Dynamics ◽  
Theoretical Mass ◽  
Intermolecular Proton Transfer ◽  
Dynamics Simulations ◽  
Semi Empirical

We present the results of direct dynamics simulations and DFT calculations aimed at elucidating the effect of \textit{O}-sulfonation on the collision induced dissociation for serine. Towards this end, direct dynamics simulations of both serine and sulfoserine were performed at multiple collision energies and theoretical mass spectra obtained. Comparisons to experimental results are favorable for both systems. Peaks related to the sulfo group are identified and the reaction dynamics explored. In particular, three significant peaks (m\z 106, 88, and 81) seen in the theoretical mass spectrum directly related to the sulfo group are analyzed as well as major peaks shared by both systems. Our analysis shows that the m\z 106 peaks result from intramolecular rearrangements, intermolecular proton transfer among complexes composed of initial fragmentation products, and at high energy side-chain fragmentation. The \mz 88 peak was found to contain multiple constitutional isomers, including a previously unconsidered, low energy structure. It was also seen that the RM1 semi empirical method was not able to obtain all of the major peaks seen in experiment for sulfoserine. In contrast, PM6 did obtain all major experimental peaks.

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