Electronic structures and reactivities of iodinating agents in the gas phase and in solutions: A density functional study
| Parent link: | Russian Chemical Bulletin.— , 1952 Vol. 55, № 8.— 2006.— P. 1328-1336 |
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| Other Authors: | , , , , |
| Summary: | The electronic and spatial structures of a broad spectrum of neutral compounds with X-Hal (X = N, O, Cl; Hal = Cl, Br, I) bonds and their protonated forms and of different electronic states of triiodide cation, I3+, were determined from density functional B3LYP/6 311G*quantum chemical calculations. The effects of the structure of these compounds on the parameters of electrophilic reactivity were revealed and the thermochemical characteristics of homolytic and heterolytic X-Hal bond dissociation and of iodine transfer in hydroxyl-containing solvents were calculated. Due to low homolytic bond dissociation energies of X-I, the formation of molecular iodine and triiodide cation I3+ becomes thermodynamically favorable and the cation should act as iodinating agent alternative to acylhypoiodites and N-iodoimides. The solvation effects of MeOH and CH 2Cl2 on the X-Hal bond homolysis and heterolysis were determined using the PCM model. В фонде НТБ ТПУ отсутствует |
| Language: | English |
| Published: |
2006
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| Subjects: | |
| Format: | Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=596136 |