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Mechanisms and energetics for N-glycosidic bond cleavage of protonated adenine nucleosides: N3 protonation induces base rotation and enhances N-glycosidic bond stabilityElectronic supplementary information (ESI) available: Tables of vibrational frequencies, average internal energies, and rotational constants of the species along the dissociation pathways for N-glycosidic bond cleavage of [dAdo+H]+ and [Ado+H]+. Proposed chemical compositions of the fragments observed that arise from sequential dissociation of [dAdo-Ade+H]+ and [Ado-Ade+H]+. Fitting parameters using eqn (1) for threshold analyses of the N-glycosidic bond cleavage product cross sections of [dAdo+H]+ and [Ado+H]+. Tables and figures comparing the measured and calculated AEs and ΔHrxns for N-glycosidic bond cleavage of N1 protonated [dAdo+H]+ and [Ado+H]+ at 0 K. Enthalpies and free energies for N-glycosidic bond cleavage of N3 protonated [dAdo+H]+ and [Ado+H]+ at 0 and 298 K. Figures showing PESs for N-glycosidic bond cleavage of N1 protonated [dAdo+H]+ and [Ado+H]+ as well as TS structures along the PESs for N-glycosidic bond cleavage along with their relative energies calculated at B3LYP and MP2 levels of theory. See DOI: 10.1039/c6cp01445c
Online Contents | 2016| -
Protonation induces base rotation of purine nucleotides pdGuo and pGuoElectronic supplementary information (ESI) available: Structures of the B3LYP/6-311+G(d,p) low-energy conformers of [pdGuo+H]+ and [pGuo+H]+ and their relative Gibbs free energies at 298 K calculated at B3LYP/6-311+G(2d,2p) and MP2(full)/6-311+G(2d,2p) levels of theory. Comparisons of the measured IRMPD spectra and calculated IR spectra of select low-energy conformers of [pdGuo+H]+ and [pGuo+H]+. See DOI: 10.1039/c6cp01354f
Online Contents | 2016| -
N3 and O2 Protonated Conformers of the Cytosine Mononucleotides Coexist in the Gas Phase
Online Contents | 2017| -
Mechanisms and energetics for N-glycosidic bond cleavage of protonated 2′-deoxyguanosine and guanosineElectronic supplementary information (ESI) available: Additional details regarding the data handling and thermochemical analysis procedures. Vibrational frequencies, average internal energies and rotational constants of the protonated nucleosides, [dGuo+H]+ and [Guo+H]+ as well as all species along the dissociation pathways for N-glycosidic bond cleavage. Proposed chemical compositions of the fragments of sequential dissociation of [dGuo-Gua+H]+ and [Guo-Gua+H]+. Fitting parameters using eqn (1) and (2) for threshold analyses for N-glycosidic bond cleavage reactions (3) and (4) of [dGuo+H]+ and [Guo+H]+. Enthalpies and free energies for the N-glycosidic bond cleavage of [dGuo+H]+ and [Guo+H]+ at 0 and 298 K. The most stable N7, O6 and N3 protonated structures of [dGuo+H]+ and [Guo+H]+ with their relative energetics. See DOI: 10.1039/c5cp05738h
Online Contents | 2016| -
Tautomerization lowers the activation barriers for N-glycosidic bond cleavage of protonated uridine and 2′-deoxyuridineElectronic supplementary information (ESI) available: Details regarding data handling and thermochemical analysis procedures. Tables of vibrational frequencies, average internal energies and rotational constants of the reactant, rate-limiting TS, and CID product species along the PESs for N-glycosidic bond cleavage of [Urd+H]+ and [dUrd+H]+. Proposed chemical compositions of the ionic fragments observed upon sequential dissociation of [Urd-Ura+H]+ and [dUrd-Ura+H]+. Fitting parameters using eqn (S1) for threshold analyses of N-glycosidic bond cleavage of [Urd+H]+ and [dUrd+H]+. Comparison of the measured and calculated threshold dissociation energies for the TA and O4 conformers of [Urd+H]+ and [dUrd+H]+. Enthalpies and free energies for N-glycosidic bond cleavage of [Urd+H]+ and [dUrd+H]+ at 0 and 298 K. See DOI: 10.1039/c6cp03620a
Online Contents | 2016| -
Enhancement of mechanical properties for quenched and partitioned steels via intragranular austenite
Online Contents | 2016| -
Enhancement of mechanical properties for quenched and partitioned steels via intragranular austenite
Online Contents | 2016| -
Relationship between Indian and East Asian summer rainfall variations
British Library Online Contents | 2017| -
A Container-Based Elastic Cloud Architecture for Pseudo Real-Time Exploitation of Wide Area Motion Imagery (WAMI) Stream
British Library Online Contents | 2017| -
Possible roles of regional SST anomalies in long-term changes in the relationship between the Indian and Australian summer monsoon rainfall
British Library Online Contents | 2016| -
Coupled intraseasonal variations in the East Asian winter monsoon and the South China Sea–western North Pacific SST in boreal winter
British Library Online Contents | 2016|
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