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Theoretical investigation on the reaction of HS+ with CH3NH2

  • Li-Li Zhang EMAIL logo , Hui-Ling Liu , Hao Tang and Xu-Ri Huang
Published/Copyright: September 17, 2013
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Chemical Papers
From the journal Chemical Papers Volume 68 Issue 1

Abstract

The singlet and triplet potential energy surfaces for the reaction of HS+ with the simplest primary amine, CH3NH2, were determined at the CCSD(T)/6-311+G(d,p) level using the B3LYP/6-311G(d,p) and QCISD/6-311G(d,p) geometries. All possible reaction channels were explored. The results show that three paths on the singlet potential energy surface and one path on the triplet potential energy surface are competitive. These four feasible paths provide products which are presented in the paper and they are consistent with previous experimental results. On the other hand, the stationary points involved in the most favourable path all lie below those of the reactant and thus the title reaction is expected to be rapid, which is also consistent with the experiment.

Keywords: HS+ with CH3NH2 ; theoretical calculations; reaction mechanism; potential energy surface (PES)

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Published Online: 2013-9-17
Published in Print: 2014-1-1

© 2013 Institute of Chemistry, Slovak Academy of Sciences

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https://doi.org/10.2478/s11696-013-0412-y
Keywords for this article
HS+ with CH3NH2; theoretical calculations; reaction mechanism; potential energy surface (PES)

Articles in the same Issue

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  4. Simultaneous determination of 32 antibiotics in aquaculture products using LC-MS/MS
  5. In vitro and in silico inhibition of angiotensin-converting enzyme by carbohydrates and cyclitols
  6. 5-Bromo- and 3,5-dibromo-2-hydroxy-N-phenylbenzamides — inhibitors of photosynthesis
  7. Biotransformation of iminodiacetonitrile to iminodiacetic acid by Alcaligenes faecalis cells immobilized in ACA-membrane liquid-core capsules
  8. Kinetics of metribuzin degradation by colloidal manganese dioxide in absence and presence of surfactants
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  10. Equilibrium of chiral extraction of 4-nitro-d,l-phenylalanine with BINAP metal complexes
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