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Chemistry of Polyvalent Iodine
2008
Chemical Reviews
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, 33 coordination of hypervalent iodine, 19 transition metal catalyzed reactions of hypervalent iodine compounds, 18 radical reactions of hypervalent iodine, 35,39 stereoselective reactions of hypervalent ...
-53,60 oxidation of carbonyl compounds with organohypervalent iodine reagents, 37 application of hypervalent iodine in (hetero)biaryl coupling reactions, 31 phosphorolytic reactivity of o-iodosylcarboxylates ...
Acknowledgments Our own work described here was supported by the National Science Foundation (NSF/CHE-0702734) at Minnesota and by the National Institute of Health [GM-57052] at Utah. ...
doi:10.1021/cr800332c
pmid:18986207
pmcid:PMC2736367
fatcat:2eu3esydtbarjf5wickj37auty
RM1 Semiempirical Model: Chemistry, Pharmaceutical Research, Molecular Biology and Materials Science
2018
Journal of the Brazilian Chemical Society
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initio and density functional methods. ...
In this review, we show improvements to the semiempirical quantum chemical method RM1 and present a wide range of its applications as reported by researchers of various areas, such as theoretical, organic ...
Acknowledgments The authors thank the Brazilian research funding agencies Fundação de Amparo à Ciência e Tecnologia de Pernambuco (FACEPE/PRONEX), Conselho Nacional de Desenvolvimento Científico e Tecnológico ...
doi:10.21577/0103-5053.20180239
fatcat:hnohwslhfrhs5mkfxdpma34xdy
The Halogen Bond
2016
Chemical Reviews
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The halogen bond occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a halogen atom in a molecular entity and a nucleophilic region in another, ...
or the same, molecular entity. ...
The nature of XB in a series of 55 complexes has been studied by means of ab initio valence bond theory and block
Chemical Reviews Review localized wave function theory. 226 The authors found a good ...
doi:10.1021/acs.chemrev.5b00484
pmid:26812185
pmcid:PMC4768247
fatcat:5jswx3ctizdcncem7aaosxekbq
Poster Presentations
2019
Journal of labelled compounds & radiopharmaceuticals
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Acknowledgments
ACKNOWLEDGEMENTS We gratefully acknowledge the support of the Radiochemistry and Molecular Imaging Probes Core of MSKCC, which was supported in part by NIH grant P30 CA08748. Dr. ...
of the National Imaging Facility, a National Collaborative Research Infrastructure Strategy (NCRIS) capability, at the ANSTO/Sydney University node. ...
experimentally and via ab initio modeling. ...
doi:10.1002/jlcr.3725
fatcat:so6xn4oepngf3h7x5ei3pnd7bu
The Many "Facets" of Halide Ions in the Chemistry of Colloidal Inorganic Nanocrystals
2018
Chemical Reviews
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(a) Increasing lateral dimension of Cu 2 S nanosheets associated with a decrease in the thickness, as the chloride ion content of the growth reaction mixture increased. Adapted from ref 303. . ...
Over the years, scientists have identified various synthetic "handles" while developing wet chemical protocols for achieving a high level of shape and compositional complexity in colloidal nanomaterials ...
Zhang et al. slightly varied the ligand exchanging reagent to a combined ammonium sulfide and iodine treatment. 292 A surface PbI 2 layer was produced from the redox reaction between molecular iodine ...
doi:10.1021/acs.chemrev.8b00158
pmid:30062881
pmcid:PMC6107855
fatcat:qdmawdpasbbchkosjqb7ajlwrm
Molecular Modeling of Nanostructures, Polymer Electrolytes, and Ionic Liquids for Energy, Environmental, and Catalysis Applications
2019
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Theoretical concepts are developed for rational explanation of reaction mechanism, surface activity, ionic conductivity, formation,and fragmentation of the materials with respect to structure-activity ...
A variety of theoretical tools are employed to enable predictivestudy, design, and development of the systems. ...
Ab initio molecular dynamics. ...
doi:10.1184/r1/10009997
fatcat:wryctwnbazec3hyo4lz4ss2vf4
Mechanisms of the Intriguing Rearrangements of Activated Organic Species
[article]
2008
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Since the migration of a β-trifluoroacetoxy group generally proceeds more rapidly and with more varied regiochemistry than its less electronegative counterparts, this reaction was studied in the hope of ...
understanding more about the subtleties of the mechanism of the β- acyloxyalkyl radical rearrangement. ...
The classical limit approach value of 3.50 kJmol -1 is substantially smaller than the INDO values, but moderate by ab initio standards. ...
doi:10.25911/5d7a29ed7c4e9
fatcat:uuqn7en2nrcu7cmpe7a5t3wovy
Pericyclic Reactions
[chapter]
Orbital Interaction Theory of Organic Chemistry
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The existence of the complex between methyl radical and HCl or HBr as a hydrogen-bridged species has been established by high-level ab initio calculations [68] . ...
One of the limiting factors in ab initio MO calculations is the computation and possibly storage and reading of the twoelectron integrals. ...
In the article mentioned in question 1, Wagner reported the following overall reaction, a mechanism thought to involve two di¨erent diradical intermediates: ...
doi:10.1002/0471220418.ch12
fatcat:if5ldaxqkraz7fvpgd3yez3xfe
Coordination and Reactivity in Organosilicon Compounds
1991
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The coordination at silicon is also determined by the steric hindrance resulting from the nucleophiles, which can be divided into two categories. Nucl [...] ...
A replacement of R' by H often increases the maximum coordination number of the most stable silane-nucleophile adducts by one, together with an enhanced reactivity of the silane. ...
The nucleophilic reaction mechanisms of RHSiX2 can be divided into two main pathways according to whether the nucleophile can form hexacoordinated silicon complexes. ...
doi:10.21954/ou.ro.00010140
fatcat:2xb3pgrczrevdf4sa3wci3ojci
Computational Mechanistic and Stereochemical Studies of Single-Site Polymerisation Catalysts and Reactions
2011
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The third chapter investigates the mechanism of alkyl transfer in a magnesium bis(imino)pyridine complex. ...
We consider in particular how the solvent and the role of other species in the reaction mixture may influence the mechanism. ...
Henry Rzepa for his guidance and enthusiasm throughout the last three and a half years. ...
doi:10.25560/6160
fatcat:ihhbtjkhxnhnbcthrzt5xce3ne
Design of flow processes for C–H activation-type reactions
2018
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Part of the reason for this deficiency is limited mechanistic understanding of these complex reactions. ...
Firstly, an ab initio process design of a novel C(sp3)–H activation reaction giving access to aziridines yielded a predictive mechanistic model that has been used in an in silico optimisation. ...
Explosive limits and safety considerations D.2. Coking limits, polymerisation or decomposition limits -8 - He again divided it into groups: A. Reactions A.1. ...
doi:10.17863/cam.24467
fatcat:k47yj52sazfipptmh3wmcvnkge
Biomimetic approach towards alkaloid natural product synthesis and the synthesis of epicocconone analogues with near infra-red fluorescence
2022
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Nature generates huge diversity in molecular frameworks by using the simplest route, starting from abundantly available precursors. ...
Chapter 2 and 3 then focus on the structurally diverse and complex family of natural products, known as the oroidin alkaloids. ...
The use of peracids 17 , perbenzoic acid and mCPBA, led to complex reaction mixtures of unidentifiable products, while the use of the hypervalent iodine reagent diacetoxyiodobenzene (DIB) 18, 19 led ...
doi:10.25949/19443182
fatcat:6ih2bfj5lrci5kribycpay4oda
Multinuclear Solid-State Magnetic Resonance Studies on 'Exotic' Quadrupolar Nuclei: Acquisition Methods, High-Order Effects, Quantum Chemical Computations, and NMR Crystallography
2012
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During NMR data analysis of certain iodine-containing materials, it was found that standard fitting software (which uses perturbation theory) could not reproduce the observations. ...
Systematic trends in the observed δiso values (and to a lesser extent, Ω and CQ) were found to be diagnostic of the extent of hydration in these materials. ...
A second set of equivalent contacts (black dashed lines) is related by a reflection in the ab plane. ...
doi:10.20381/ruor-5498
fatcat:ixvpjr6jrvgfdaaj4ezrcb2jpi
Abstracts of the 65th Annual Meeting of the Society for Medicinal Plant and Natural Product Research (GA)
2017
65th International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research (GA 2017)
unpublished
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GH S166 Jung HY S149 Jung JS S163 Junka A S27 Jürgenliemk G S7 ...
Jeong Yun H S153 Jeong EJ S114 Jeong HN S163 Jeong SJ S137 Jeong YJ S114 Jerz G S188 Jhaumeer-Laulloo S S77 Ji Soo H S113 Jiang Y S34 Jimenez Negro E S131 Jimenez-Negro E S72 Jin Seong E S137 Jin Seul A ...
The formation of this moiety can be synthetically achieved from 4 ′ -hydroxyflavones applying hypervalent iodine reagents. ...
doi:10.1055/s-0037-1608011
fatcat:jxgvwq36ubh4vjxcwzfh3s3xre