Filters








14 Hits in 8.8 sec

Chemistry of Polyvalent Iodine

Viktor V. Zhdankin, Peter J. Stang
2008 Chemical Reviews  
, 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

Nathalia Lima, Gerd Rocha, Ricardo Freire, Alfredo Simas
2018 Journal of the Brazilian Chemical Society  
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

Gabriella Cavallo, Pierangelo Metrangolo, Roberto Milani, Tullio Pilati, Arri Priimagi, Giuseppe Resnati, Giancarlo Terraneo
2016 Chemical Reviews  
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  
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

Sandeep Ghosh, Liberato Manna
2018 Chemical Reviews  
(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

Hadi Abroshan
2019
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]

David Grant Harman, University, The Australian National, University, The Australian National
2008
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  
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

Jianxiong Jiang
1991
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

Charlotte Sarah Moreis Allan, Henry Rzepa
2011
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

Jacek Zakrzewski, Apollo-University Of Cambridge Repository, Apollo-University Of Cambridge Repository, Alexei Lapkin
2018
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

Wendy L. Loa-Kum-Cheung
2022
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

Cory Widdifield, Université D'Ottawa / University Of Ottawa, Université D'Ottawa / University Of Ottawa
2012
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)

M Hamburger, V Butterweck
2017 65th International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research (GA 2017)   unpublished
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