Binding Energies of the Silver Ion to Small Oxygen-Containing Ligands:  Determination by Means of Density Functional Theory and Threshold Collision-Induced Dissociation

Aribi, Houssain El; Shoeib, Tamer; Ling, Yun; Rodriquez, Christopher F.; Hopkinson, and Alan C.; Siu, Kin Wai Michael

doi:10.1021/jp014005+

Cited by 38 publications

(88 citation statements)

References 61 publications

(171 reference statements)

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“…Similar observations have also been made in the dissociation of protonated tripeptides where the heteroresidue is in the central position [40]. In addition, the discrepancy in our case could also have been a result of limited computational accuracy; typical computational errors in DFT calculations at our level of theory relative to the best experimental data are within 2-3 kcal mol Ϫ1 [43,44]. Addition of a glycine residue to the indolyl radical increases the PA; the magnitude of this effect can be estimated from the difference in PAs (5.4 kcal mol Ϫ1 ) between the phenoxy radicals II and I.…”

supporting

confidence: 79%

Dissociation of the N-C_α bond and competitive formation of the [z_n−H]^•+ and [c_n+2H]⁺ product ions in radical peptide ions containing tyrosine and tryptophan: The influence of proton affinities on product formation

Siu

Orlova

et al. 2008

J. Am. Soc. Mass Spectrom.

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supporting

confidence: 79%

Dissociation of the N-C_α bond and competitive formation of the [z_n−H]^•+ and [c_n+2H]⁺ product ions in radical peptide ions containing tyrosine and tryptophan: The influence of proton affinities on product formation

Siu

Orlova

et al. 2008

J. Am. Soc. Mass Spectrom.

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“…Thepresence of Ag I OTf(1equiv) in DCM or DCE afforded [ 18 F]arylSCF 3 2a in 60 %a nd 79 %r adiochemical yield (RCY), [18] respectively (entries 9a nd 10). [19] Theuse of AgNTf 2 with aw eakly coordinating triflimide counteranion was also effective,affording 2ain 74 %RCY (entry 18). Al ower 10 mol %l oading of Ag I salt permits halex 18 Ffluorination in DCM at room temperature but the RCY dropped to 34 %( entry 12).…”

mentioning

confidence: 99%

¹⁸F‐Labeling of Aryl‐SCF₃, ‐OCF₃ and ‐OCHF₂ with [¹⁸F]Fluoride

et al. 2015

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We report that halogenophilic silver(I) triflate permits halogen exchange (halex) nucleophilic (18)F-fluorination of aryl-OCHFCl, -OCF2Br and -SCF2Br precursors under mild conditions. This Ag(I)-mediated process allows for the first time access to a range of (18)F-labeled aryl-OCHF2, -OCF3 and -SCF3 derivatives, inclusive of [(18)F]riluzole. The (18)F-labeling of these medicinally important motifs expands the radiochemical space available for PET applications.

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“…Aribi et al 83 for reaction 16 might be slightly overestimated. Thus we believe that in addition to the approximations used in the theoretical calculations, documented disagreements can also be attributed partly to the inconsistencies between different experimental measurements.…”

Section: Resultsmentioning

confidence: 87%

Accuracy of DLPNO–CCSD(T) Method for Noncovalent Bond Dissociation Enthalpies from Coinage Metal Cation Complexes

Minenkov

Chermak

Cavallo

2015

J. Chem. Theory Comput.

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Accuracy of the DLPNO-CCSD(T) method for non-covalent bond dissociation enthalpies from coinage metal cation complexes Just Accepted "Just Accepted" manuscripts have been peer-reviewed and accepted for publication. They are posted online prior to technical editing, formatting for publication and author proofing. The American Chemical Society provides "Just Accepted" as a free service to the research community to expedite the dissemination of scientific material as soon as possible after acceptance. "Just Accepted" manuscripts appear in full in PDF format accompanied by an HTML abstract. "Just Accepted" manuscripts have been fully peer reviewed, but should not be considered the official version of record. They are accessible to all readers and citable by the Digital Object Identifier (DOI®). "Just Accepted" is an optional service offered to authors. Therefore, the "Just Accepted" Web site may not include all articles that will be published in the journal. After a manuscript is technically edited and formatted, it will be removed from the "Just Accepted" Web site and published as an ASAP article. Note that technical editing may introduce minor changes to the manuscript text and/or graphics which could affect content, and all legal disclaimers and ethical guidelines that apply to the journal pertain. ACS cannot be held responsible for errors or consequences arising from the use of information contained in these "Just Accepted" manuscripts. and -1.7 kca/mol. Results converge already at CC-PVTZ quality basis set, making highly accurate DLPNO-CCSD(T) estimates to be affordable for routine calculations (single-point) on large transition metal complexes of > 100 atoms. KAUST Repository IntroductionComputational chemistry is routinely applied nowadays to support and integrate experimental studies in transition-metal catalysis. [1][2][3][4][5][6][7] The successful standalone experimental-free theoretical predictions in this field are far less common, however. 8 While some failures in theoretical predictions are originated from the complexity of the systems themselves and can be ameliorated by proper inclusion of the effects deriving from incomplete sampling of the conformational space and/or solvation, 1,9 the other failures are related to the accuracy of electronic structure methods. In general, scalar/vector relativistic effects, basis set completeness and multireference character of some systems should be properly addressed regardless on the electronic structure method used. [10][11] When it comes specifically to density functional theory (DFT) methods, which is the only affordable computational protocol to study systems of "realistic-size", one has to remember that the performance of the underlying exchange-correlation (XC) functionals is not uniform, and provides low to high accuracy predictions depending on the chemical system under study. 12 The careful "calibration" against highly accurate experimental measurements or wave On the other hand, so-called "ab initio" WFT methods 28 are rigorous and allow to systematic...

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Binding Energies of the Silver Ion to Small Oxygen-Containing Ligands: Determination by Means of Density Functional Theory and Threshold Collision-Induced Dissociation

Cited by 38 publications

References 61 publications

Dissociation of the N-C_α bond and competitive formation of the [z_n−H]^•+ and [c_n+2H]⁺ product ions in radical peptide ions containing tyrosine and tryptophan: The influence of proton affinities on product formation

Dissociation of the N-C_α bond and competitive formation of the [z_n−H]^•+ and [c_n+2H]⁺ product ions in radical peptide ions containing tyrosine and tryptophan: The influence of proton affinities on product formation

¹⁸F‐Labeling of Aryl‐SCF₃, ‐OCF₃ and ‐OCHF₂ with [¹⁸F]Fluoride

Accuracy of DLPNO–CCSD(T) Method for Noncovalent Bond Dissociation Enthalpies from Coinage Metal Cation Complexes

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Binding Energies of the Silver Ion to Small Oxygen-Containing Ligands: Determination by Means of Density Functional Theory and Threshold Collision-Induced Dissociation

Cited by 38 publications

References 61 publications

Dissociation of the N-Cα bond and competitive formation of the [zn−H]•+ and [cn+2H]+ product ions in radical peptide ions containing tyrosine and tryptophan: The influence of proton affinities on product formation

Dissociation of the N-Cα bond and competitive formation of the [zn−H]•+ and [cn+2H]+ product ions in radical peptide ions containing tyrosine and tryptophan: The influence of proton affinities on product formation

18F‐Labeling of Aryl‐SCF3, ‐OCF3 and ‐OCHF2 with [18F]Fluoride

Accuracy of DLPNO–CCSD(T) Method for Noncovalent Bond Dissociation Enthalpies from Coinage Metal Cation Complexes

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Dissociation of the N-C_α bond and competitive formation of the [z_n−H]^•+ and [c_n+2H]⁺ product ions in radical peptide ions containing tyrosine and tryptophan: The influence of proton affinities on product formation

Dissociation of the N-C_α bond and competitive formation of the [z_n−H]^•+ and [c_n+2H]⁺ product ions in radical peptide ions containing tyrosine and tryptophan: The influence of proton affinities on product formation

¹⁸F‐Labeling of Aryl‐SCF₃, ‐OCF₃ and ‐OCHF₂ with [¹⁸F]Fluoride