✦ LIBER ✦

DFT study on the reactivity of OH groups in emodin: structural and electronic features of emodin radicals

✍ Scribed by Zoran S. Marković; Nedeljko T. Manojlović

Book ID: 106214357
Publisher: Springer Vienna
Year: 2009
Tongue: English
Weight: 357 KB
Volume: 140
Category: Article
ISSN: 0026-9247
DOI: 10.1007/s00706-009-0192-9

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A DFT study on the structural, electroni

A DFT study on the structural, electronic properties and radical scavenging mechanisms of calycosin, glycitein, pratensein and prunetin

✍ K. Senthil kumar; R. Kumaresan 📂 Article 📅 2012 🏛 Elsevier 🌐 English ⚖ 580 KB

DFT study of nitroxide radicals: explici

DFT study of nitroxide radicals: explicit modeling of solvent effects on the structural and electronic characteristics of 4-amino-2,2,6,6-tetramethyl-piperidine-N-oxyl

✍ Larissa N. Ikryannikova; Leila Yu. Ustynyuk; Alexander N. Tikhonov 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 461 KB

An explicit DFT modeling of water surroundings on the electron paramagnetic resonance properties of 4-amino-2,2,6,6-tetramethyl-piperidine-N-oxyl (TA) has been performed. A stepwise hydration of TA is accompanied with certain changes in geometrical parameters (bond lengths and angles) and redistribu

Investigation of the variation in electr

Investigation of the variation in electronic structure, nature of absorption bands, and reactivity in organic compounds containing NO2, COOH, OH, NH2and >C=O groups

✍ V. I. Danilova 📂 Article 📅 1969 🏛 Springer 🌐 English ⚖ 270 KB

Quantum-Chemical Study of the Structure

Quantum-Chemical Study of the Structure and Reactivity of Pyrazol-5-ones and Their Thio and Seleno Analogs: VII. Electronic and Steric Structure of Radicals Derived from 4-Hydroxyimino-3-methyl-4,5-dihydropyrazol-5-ones

✍ G. A. Chmutova; G. A. Shamov; A. V. Toropchina; V. V. Yanilkin 📂 Article 📅 2003 🏛 Springer 🌐 English ⚖ 57 KB

Quantum-chemical study of the influence

Quantum-chemical study of the influence of the solvent on the electronic structure and reactivity of molecules. 3. 1,2-proton shift in protonated benzene

✍ I. A. Abronin; G. M. Zhidomirov 📂 Article 📅 1981 🏛 Springer 🌐 English ⚖ 437 KB

Substituent Effects on OH Bond Dissociat

Substituent Effects on OH Bond Dissociation Enthalpies and Ionization Potentials of Catechols: A DFT Study and Its Implications in the Rational Design of Phenolic Antioxidants and Elucidation of Structure–Activity Relationships for Flavonoid Antioxidants

✍ Hong-Yu Zhang; You-Min Sun; Xiu-Li Wang 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 155 KB 👁 2 views