DFT investigation of the thermodynamics and mechanism of electrophilic chlorination and iodination of arenes; Journal of Molecular Modeling; Vol. 17, iss. 11

DFT investigation of the thermodynamics and mechanism of electrophilic chlorination and iodination of arenes; Journal of Molecular Modeling; Vol. 17, iss. 11

Bibliografski detalji
Parent link:	Journal of Molecular Modeling: Scientific Journal Vol. 17, iss. 11.— 2011.— [P. 2759-2771]
Daljnji autori:	Filimonov V. D. Viktor Dmitrievich, Poleshchuk O. Kh. Oleg Khemovich, Krasnokutskaya E. A . Elena Aleksandrovna, Frenking G. Gernot
Sažetak:	Title screen Quantum chemical calculations at the B3LYP/6-311G* level have been carried out in order to investigate the reaction mechanisms of the iodination of benzene and its monosubstituted derivatives with ICl, I+, I 3 + and reagents containing N–I and O–I bonds as the iodinating agents. The results are compared with those obtained for chlorination by Cl+ and Cl2, both in the gas phase and in methanol solution using the PCM solvent model. We have also used the MP2/DGDZVP level of theory and the IEFPCM model to perform comparisons in a few cases. The thermodynamic parameters for the reactions have been calculated, the structures of the intermediate products (?- and ?-complexes) and transition states have been optimized, and the profiles of the free energy surfaces have been constructed Режим доступа: по договору с организацией-держателем ресурса
Jezik:	engleski
Izdano:	2011
Teme:	электронный ресурс труды учёных ТПУ iodination chlorination хлорирование иодирование
Online pristup:	http://dx.doi.org/10.1007/s00894-011-0964-0
Format:	Elektronički Poglavlje knjige
KOHA link:	https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=636563

Slični predmeti

Theoretical analysis of reactions of electrophilic iodination and chlorination of benzene and polycyclic arenes in density functional theory approximation; Russian Journal of Organic Chemistry; Vol. 44, iss. 5
Izdano: (2008)

Study of a surface of the potential energy for processes of alkanes free-radical iodination by B3LYP/DGDZVP method; Journal of Molecular Structure: Theochem; Vol. 912, iss. 1-3
Izdano: (2009)

Iodination and iodonitration of phenylacetylene under solvent-free conditions; Russian Journal of Organic Chemistry; Vol. 43, iss. 1
Izdano: (2007)

Iodination of aryl amines in a water-paste form via stable aryl diazonium tosylates; Tetrahedron Letters; Vol. 49, iss. 6
Izdano: (2008)

One-pot synthesis of diaryliodonium salts from arenes and aryl iodides with Oxone–sulfuric acid; Beilstein Journal of Organic Chemistry; Vol. 14
Izdano: (2018)

A Green Procedure for the Diazotization-Iodination of Aromatic Amines under Aqueous, Strong-Acid-Free Conditions; Journal of Synthetic Organic Chemistry. Synthesis; 13
Izdano: (2011)

Novel Chlorin with a HYNIC: Synthesis, 99mTc-Radiolabeling, and Initial Preclinical Evaluation; Molecules; Vol. 30, iss. 1
Izdano: (2025)

Benziodoxole-Derived Organosulfonates: The Strongest Hypervalent Iodine Electrophiles and Oxidants; Synlett; Vol. 31, № 4
Izdano: (2020)

Evaluation of the Functional Suitability of Carboxylate Chlorin e6 Derivatives for Use in Radionuclide Diagnostics; Pharmaceutics; Vol. 18, iss. 1
Izdano: (2026)

Solid-phase iodination of arenes with the system iodine-diacetoxy(phenyl)- λ3-iodane; Russian Journal of Organic Chemistry; Vol. 41, iss. 12
od: Krasnokutskaya E. A . Elena Aleksandrovna
Izdano: (2005)

Iodination and chlorination of aromatic polycyclic hydrocarbons with iodine monochloride in aqueous sulfuric acid; Russian Journal of Organic Chemistry; Vol. 37, iss. 8
od: Chaikovskii V. K. Vitold Kazimirovich
Izdano: (2001)

Investigation of preparative possibilities of iodinating systems on the basis of N-iodoacetamide; Bulletin of the Tomsk Polytechnic University; Vol. 311, № 3
Izdano: (2007)

Iodine Monoacetate for Efficient Oxyiodinations of Alkenes and Alkynes; Synlett; Vol. 29, iss. 4
Izdano: (2018)

Zefirov's reagent and related hypervalent iodine triflates; Mendeleev Communications; Vol. 31, iss. 3
od: Yusubov M. S. Mekhman Suleiman-Ogly (Suleimanovich)
Izdano: (2021)

Определение технологических режимов процесса одностадийного электрохимического хлорирования золотосодержащей арсенопиритной руды; Известия Томского политехнического университета [Известия ТПУ]; Т. 323, № 3 : Химия
od: Парунин С. В. Сергей Вячеславович
Izdano: (2013)

Pyridinyl trifluoromethanesulfonates: preparation methods and use in organic synthesis; Russian Chemical Bulletin; Vol. 65, iss. 2
Izdano: (2016)

Application of hypervalent iodine compounds in advanced green technologies; Resource-Efficient Technologies; No 1
od: Zhdankin V. V.
Izdano: (2021)

Potassium 4-iodylbenzenesulfonate: preparation, structure, and application as a reagent for oxidative iodination of arenes; European Journal of Organic Chemistry; Vol. 2012, iss. 30
Izdano: (2012)

Hypervalent Iodine-Mediated Azidation Reactions; European Journal of Organic Chemistry; Vol. 2022, iss. 34
Izdano: (2022)

Preparation, structure, and reactivity of bicyclic benziodazole: a new hypervalent iodine heterocycle; Beilstein Journal of Organic Chemistry; Vol. 14
Izdano: (2018)

Analysis of the High-Resolution Spectrum of Molecules in Doublet Electronic States: Fundamental ν3 Band of Chlorine Dioxide (16O35Cl16O) in the Ground Electronic State X 2B1; Optics and Spectroscopy; Vol. 129, iss. 8
Izdano: (2021)

Hypervalent iodine in the structure of N-heterocycles: synthesis, structure, and application in organic synthesis; Chemistry of Heterocyclic Compounds; Vol. 56, iss. 7
Izdano: (2020)

Preparation and X-ray structure of 2-iodoxybenzenesulfonicacid (IBS) – a powerful hypervalent iodine(V) oxidant; Beilstein Journal of Organic Chemistry; Vol. 14
Izdano: (2018)

m-Iodosylbenzoic acid as a convenient recyclable hypervalent iodine oxidant for the synthesis of α-iodo ketones by oxidative iodination of ketones; Synthesis; № 21
Izdano: (2010)

Promoting Effect of Co, Cu, Cr and Fe on Activity of Ni-Based Alloys in Catalytic Processing of Chlorinated Hydrocarbons; Topics in Catalysis; Vol. 60, iss. 1-2
Izdano: (2017)

Analysis of the Causes of Irregular 36Cl Radionuclide Distribution in Irradiated Nuclear Graphite; Journal of Surface Investigation. X-ray, Synchrotron and Neutron Techniques; Vol. 14, iss. 1
Izdano: (2020)

Галогенирование бензойной кислоты и моногалогенопроизводных бензола в присутствии серноазотной смеси: [оттиск статьи]
od: Новиков А. Н. Автономий Николаевич
Izdano: (Томск, Изд-во Томского ун-та, 1960)

Вып. 97 : Химия и технология соединений редких металлов: сборник статей; Труды Московского химико-технологического института им. Д. И. Менделеева
Izdano: (1977)

Изучение изменчивости реологических свойств дисперсий биополимеров на водной основе в составе буровых растворов; Известия Томского политехнического университета [Известия ТПУ]. Инжиниринг георесурсов; Т. 334, № 8
od: Ламбин А. И. Анатолий Иванович
Izdano: (2023)

Technology of Water Purification With Chlorinated Derivatives and Assessment of Risk Associated With Human Exposure to These Substances; IOP Conference Series: Materials Science and Engineering; Vol. 127 : Urgent Problems of Modern Mechanical Engineering
Izdano: (2016)

Oxidative cycloaddition of hydroxamic acids with dienes or guaiacols mediated by iodine(III) reagents; Beilstein Journal of Organic Chemistry; Vol. 14
Izdano: (2018)

Facile iodination of aromatic compounds having electron-withdrawing substituents. Generation of triiodine cation in the system tetra-N- iodoglycoluril-iodine-sulfuric acid; Russian Journal of Organic Chemistry; Vol. 44, iss. 6
Izdano: (2008)

Striking Differences in Regulating Effects on Electronic Transport of 2D Iodine-Based Devices from Metal and Nonmetal Dopants; Inorganic Chemistry; Vol. 64, iss. 9
Izdano: (2025)

Influence of Residualizing Properties of the Radiolabel on Radionuclide Molecular Imaging of HER3 Using Affibody Molecules; International Journal of Molecular Sciences; Vol. 21, iss. 4
Izdano: (2020)

Synthesis of 2-fluorobenzoic acids by nucleophilic fluorination of 1-arylbenziodoxolones; Arkivoc; Vol. 2022, Part (vii) : Special Issue 'Hypervalent Iodine Chemistry, part 3
Izdano: (2022)

Synthesis of Radioiodinated Compounds. Classical Approaches and Achievements of Recent Years; International Journal of Molecular Sciences; Vol. 23, iss. 22
Izdano: (2022)

Cyclotron Production of Iodine-124; Russian Physics Journal; Vol. 62, iss. 12
od: Salodkin S. S. Stepan Sergeevich
Izdano: (2020)

Distinct impacts of metal and non-metal doping on equilibrium and nonequilibrium electronic transport of new-type 2D iodine-based devices; Materials Today Chemistry; Vol. 43
Izdano: (2025)

Дизайн гибридного фотокатализатора с галогенными связями для селективного разложения хлор-ароматических соединений; Перспективы развития фундаментальных наук; Т. 2 : Химия
od: Крикунова С. А.
Izdano: (2025)

Convenient Synthesis of Benziodazolone: New Reagents for Direct Esterification of Alcohols and Amidation of Amines; Molecules; Vol. 26, iss. 23
Izdano: (2021)