✦ LIBER ✦

Reaction field effects on the electronic structure of carbon radical and ionic centers

✍ Scribed by Mati Karelson; Toomas Tamm; Alan R. Katritzky; Miroslaw Szafran; Michael C. Zerner

Publisher: John Wiley and Sons
Year: 1990
Tongue: English
Weight: 485 KB
Volume: 37
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560370102

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

We examine solvent effects on carbon radical and ionic centers of HCXY by including a self‐consistent reaction‐field into the AM1 and MNDO electronic structure models to mimic dielectric effects. We find that such concepts as merostability are principally solvent effects, and that, as expected, molecules with large dipoles or with charge assymmetry are stabilized more by solvent than those with atoms that are more electrically neutral. Of some importance in this study is the finding that conformation is also dependent on solvation and that change in geometry must be considered if an accurate estimate is to be made of energy differences such as those examined in the calculations of merostabilization.

📜 SIMILAR VOLUMES

Structure and Reactions of Carbon-Center

Structure and Reactions of Carbon-Centered α-Oxy(oxo) Radicals

✍ V. S. Kosobutskii 📂 Article 📅 2007 🏛 John Wiley and Sons ⚖ 11 KB

## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.

Boron doping effects on the electronic s

Boron doping effects on the electronic structure of normal and superconductor carbon nanotubes

✍ Ali Fathalian; Shi Xue Dou; Rostam Moradian 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 266 KB

Magnetic field effect on the dynamic beh

Magnetic field effect on the dynamic behavior of a radical pair involving an Sn-centered radical

✍ Masanobu Wakasa; Hisaharu Hayashi 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 433 KB

The photoreduction of xanthone with triethyltinhydride in a sodium dodecylsulfate solution was investigated with the aid of a time-resolved ESR and a nanosecond laser flash photolysis. Upon irradiation of xanthone with triethyltinhydride, the hydrogen abstraction occurred and the ketyl-type and cycl

Structure and disorder effects on the el

Structure and disorder effects on the electronic structure of alloys

✍ Abdoul Aziz Mbaye 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 405 KB

Oscillating magnetic field effects on th

Oscillating magnetic field effects on the yields of radical pair reactions

✍ C.R. Timmel; P.J. Hore 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 747 KB

The effects of fluctuating magnetic fields on the yields of chemical reactions are explored within the radical pair mechanism, for the case in which singlet and triplet radical pairs disappear at equal rates. Approximate analytical expressions and exact numerical calculations are used to discuss the

A kinetic study on the formation of some

A kinetic study on the formation of some carbon-centered and silicon-centered free radicals

✍ Rafie H. Abu-Eittah; Iman A. Gad El Karim; Mervat M. Assem 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 707 KB

The specific rate constants for formation of methyl, aminomethyl, hydroxymethyl and cyanomethyl free radicals were cakulated using the transition state theory. The activation energies were calculated using the UHF in the MNDQ level with complete geometry optimization. Force field calculations were p