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Double-inversion mechanisms of the X⁻ + CH₃Y [X,Y = F, Cl, Br, I] SN2 reactions.
Szabó I, Czakó G. Szabó I, et al. J Phys Chem A. 2015 Mar 26;119(12):3134-40. doi: 10.1021/acs.jpca.5b00988. Epub 2015 Mar 13. J Phys Chem A. 2015. PMID: 25746441
The double-inversion and front-side attack transition states as well as the proton-abstraction channels of the X(-) + CH3Y [X,Y = F, Cl, Br, I] reactions are characterized by the explicitly correlated CCSD(T)-F12b/aug-cc-pVTZ(-PP) level of theory using small-core relativis …
The double-inversion and front-side attack transition states as well as the proton-abstraction channels of the X(-) + CH3Y [X,Y = F, Cl, Br, …
Rotational Mode Specificity in the F(-) + CH3Y [Y = F and Cl] SN2 Reactions.
Szabó I, Czakó G. Szabó I, et al. J Phys Chem A. 2015 Dec 17;119(50):12231-7. doi: 10.1021/acs.jpca.5b06212. Epub 2015 Aug 21. J Phys Chem A. 2015. PMID: 26259068
Influence of the leaving group on the dynamics of a gas-phase SN2 reaction.
Stei M, Carrascosa E, Kainz MA, Kelkar AH, Meyer J, Szabó I, Czakó G, Wester R. Stei M, et al. Among authors: szabo i. Nat Chem. 2016 Feb;8(2):151-6. doi: 10.1038/nchem.2400. Epub 2015 Nov 30. Nat Chem. 2016. PMID: 26791898
For the two leaving groups, Cl and I, we find very similar structures and energetics, but the dynamics show qualitatively different features. ...
For the two leaving groups, Cl and I, we find very similar structures and energetics, but the dynamics show qualitatively different f …
Mode-Specific SN2 Reaction Dynamics.
Wang Y, Song H, Szabó I, Czakó G, Guo H, Yang M. Wang Y, et al. Among authors: szabo i. J Phys Chem Lett. 2016 Sep 1;7(17):3322-7. doi: 10.1021/acs.jpclett.6b01457. Epub 2016 Aug 12. J Phys Chem Lett. 2016. PMID: 27505286
High-level ab initio potential energy surface and dynamics of the F(-) + CH(3)I S(N)2 and proton-transfer reactions.
Olasz B, Szabó I, Czakó G. Olasz B, et al. Among authors: szabo i. Chem Sci. 2017 Apr 1;8(4):3164-3170. doi: 10.1039/c7sc00033b. Epub 2017 Feb 17. Chem Sci. 2017. PMID: 28507692 Free PMC article.
Bimolecular nucleophilic substitution (S(N)2) and proton transfer are fundamental processes in chemistry and F(-) + CH(3)I is an important prototype of these reactions. ...The PES accurately describes the S(N)2 channel producing I(-) + CH(3)F via Walden-inversion, f …
Bimolecular nucleophilic substitution (S(N)2) and proton transfer are fundamental processes in chemistry and F(-) + CH(3)I is an impo …
Deciphering Front-Side Complex Formation in SN2 Reactions via Dynamics Mapping.
Szabó I, Olasz B, Czakó G. Szabó I, et al. J Phys Chem Lett. 2017 Jul 6;8(13):2917-2923. doi: 10.1021/acs.jpclett.7b01253. Epub 2017 Jun 14. J Phys Chem Lett. 2017. PMID: 28598635
However, only the F(-) + CH(3)I reaction features strongly trapped nucleophiles in the front-side region of the prereaction well. ...Spatial distributions of the nucleophile demonstrate more prominent FSC formation in case of the F(-) + CH(3)I reaction compared to F …
However, only the F(-) + CH(3)I reaction features strongly trapped nucleophiles in the front-side region of the prereaction well. ... …
Dynamics and Novel Mechanisms of SN2 Reactions on ab Initio Analytical Potential Energy Surfaces.
Szabó I, Czakó G. Szabó I, et al. J Phys Chem A. 2017 Nov 30;121(47):9005-9019. doi: 10.1021/acs.jpca.7b08140. Epub 2017 Oct 23. J Phys Chem A. 2017. PMID: 28985079
We developed full-dimensional ab initio PESs for the F(-) + CH(3)Y [Y = F, Cl, I] systems, which describe the direct and indirect, complex-forming Walden-inversion, the frontside attack, and the new double-inversion pathways as well as the proton-transfer channels. ...
We developed full-dimensional ab initio PESs for the F(-) + CH(3)Y [Y = F, Cl, I] systems, which describe the direct and indirect, co …
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