"Chemical portrait" of fullerene molecules

Chemical activity of fullerene molecules is associated with a partially radical character of these molecules caused by the presence of effectively unpaired electrons (EUE). Values of the total number of N D and partial distribution N DA of EUE over the atoms in a singlet state of molecules C60 and C70 have been calculated. "Chemical portraits" of molecules are presented, and N DA values are proposed to be used as indicators for chemical activity of atoms and to predict thereby the position of favorable atom-atom contacts in addition reactions with participation of these molecules. Bases of "computational synthesis" procedures for fullerene C60 derivatives are exemplified by initial phases of its fluorination. © 2006 Springer Science+Business Media, Inc.

Авторы
Редакторы
-
Издательство
-
Номер выпуска
4
Язык
Английский
Страницы
593-599
Статус
Опубликовано
Подразделение
-
Номер
-
Том
47
Год
2006
Организации
  • 1 Russian University of Peoples' Friendship, Moscow, Russian Federation
Ключевые слова
Chemical activity; Computational synthesis; Fullerene C60 and C 70; Quantum chemistry
Дата создания
19.10.2018
Дата изменения
19.10.2018
Постоянная ссылка
https://repository.rudn.ru/ru/records/article/record/3355/