✦ LIBER ✦

Theoretical calculations of benzoquinone redox potentials using the COSMO continuum solvation model

✍ Scribed by Rzepa, Henry S.; Su�er, Guillermo A.

Book ID: 121434374
Publisher: The Royal Society of Chemistry
Year: 1993
Tongue: English
Weight: 208 KB
Volume: 23
Category: Article
ISSN: 0022-4936
DOI: 10.1039/C39930001743

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Calculations on ionic solvation. III. Th

Calculations on ionic solvation. III. The electrostatic free energy of solvation of ions, using a multilayered continuum model

✍ Abraham, Michael H.; Liszi, János; Mészaros, Lajos 📂 Article 📅 1979 🏛 American Institute of Physics 🌐 English ⚖ 599 KB

Theoretical Calculation of p K a Using t

Theoretical Calculation of p K a Using the Cluster−Continuum Model

✍ Pliego, Josefredo R.; Riveros, José M. 📂 Article 📅 2002 🏛 American Chemical Society 🌐 English ⚖ 117 KB

Ionization of Organic Acids in Dimethyl

Ionization of Organic Acids in Dimethyl Sulfoxide Solution: A Theoretical Ab Initio Calculation of the p K a Using a New Parametrization of the Polarizable Continuum Model

✍ Almerindo, Gizelle I.; Tondo, Daniel W.; Pliego, Josefredo R. 📂 Article 📅 2004 🏛 American Chemical Society 🌐 English ⚖ 132 KB

Theoretical calculations of homoconjugat

Theoretical calculations of homoconjugation equilibrium constants in systems modeling acid–base interactions in side chains of biomolecules using the potential of mean force

✍ Joanna Makowska; Mariusz Makowski; Adam Liwo; Lech Chmurzyński 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 297 KB

## Abstract The potentials of mean force (PMFs) were determined for systems forming cationic and anionic homocomplexes composed of acetic acid, phenol, isopropylamine, __n__‐butylamine, imidazole, and 4(5)‐methylimidazole, and their conjugated bases or acids, respectively, in three solvents with di

The strong influence of the solvent on t

The strong influence of the solvent on the electron spin resonance spectra of semiquinone radical anions I. A theoretical investigation of the hyperfine constants of 1,2- and 1,4-benzosemiquinone by using density functional theory and polarizable continuum solvation models

✍ Morten Langgård; Jens Spanget-Larsen 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 655 KB