Journal ArticleDOI
Recent advances in the energetics and mechanisms of gas-phase ionic reactions
TLDR
In this article, the authors review some recent results of our laboratories: 1) the use of incoherent infrared radiation to promote multiphoton dissociation of ions is shown to be an efficient and convenient method to determine the energetics of ions and provide structural information of ions.Abstract:
Three important aspects are still at the forefront of gas-phase ion chemistry: structure and energetics, mechanisms of gas-phase reactions relevant to condensed phases, and bridging the gap between gas-phase and solution. In this paper, we review some recent results of our laboratories: 1) The use of incoherent infrared radiation to promote multiphoton dissociation of ions is shown to be an efficient and convenient method to determine the energetics of ions and provide structural information of ions. 2) New experimental and theoretical data provide some interesting comparison between nucleophilic reactions at carbon, silicon and germanium centers. In the latter cases, the mechanism involves primarily an attachment-detachment process. 3) The ability to make gas-phase anions attached to neutral molecules provides an interesting approach towards the study of the stability, reactivity, structure and spectroscopy of gas-phase solvated ions.read more
Citations
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AM1 Specific Reaction Parameters for Reactions of Hydroxide Ion with Halomethanes in Complex Environments: Development and Testing
Shuai Liang,Adrian E. Roitberg +1 more
TL;DR: The current study indicates that semiempirical models may be improved to accurately reproduce an ab initio minimum reaction path at a considerably lower cost.
Journal ArticleDOI
Gas-phase nucleophilic and elimination reactions in simple alkyl nitrates.
TL;DR: An experimental study by FT-ICR techniques of the gas-phase reactions of OH(-) and F(-) with methyl and ethyl nitrate finds the main reaction channel to be an elimination process promoted by abstraction of an α proton from the methyl group.
Journal ArticleDOI
Investigation of the CH3Cl + CN− reaction in water: Multilevel quantum mechanics/molecular mechanics study
TL;DR: The results show that the aqueous solution has a dominant role in shaping the potential ofmean force, and the calculated potential of mean force under the CCSD(T)/MM also has a good agreement with the one estimated using data from previous gas-phase studies.
Journal ArticleDOI
A multilayered representation, quantum mechanical and molecular mechanics study of the CH3F + OH− reaction in water
Jie Chen,Yulong Xu,Dunyou Wang +2 more
TL;DR: The bimolecular nucleophilic substitution (SN2) reaction of CH3F + OH− in aqueous solution was investigated using a combined quantum mechanical and molecular mechanics approach and the obtained free energy activation barrier for this reaction at the CCSD(T)/MM representation is 18.3 kcal/mol.
Journal ArticleDOI
Negative ion clusters in self-condensation of GeH4.
TL;DR: A contribution of negative clusters to the deposition of the amorphous solid a-Ge:H from gaseous systems containing GeH4, activated by radiolytic methods, can enhance the formation of solids with a low hydrogen content, which show better photoelectrical properties.
References
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Book
Techniques for the study of ion-molecule reactions
TL;DR: Ion cyclotron resonance spectrometry Fourier transform mass spectrometer neutral products from electron bombardment flow studies flowing afterglow and sift pulsed electron high pressure mass spectrumeter nuclear decay techniques ion beam methods state-selected and state-to-state ion-molecules reaction dynamics by photo-ionization methods spectroscopic probes infrared laser photolysis pulsed methods for cluster ion spectroscopy.
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