Quantum chemical modeling of ozone addition to C60 fullereneстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 19 декабря 2017 г.
Аннотация:1,2-, 2,3- and 1,4-addition of ozone to C60 have been studied. Comparison of enthalpies and activation barriers obtained with PBE/3z method for each route shows that 1,2-addition is the most favorable energetically and runs without activation barrier. The initial step of interaction C60 with O3 is the molecular complex forming, which then converts to primary ozonide C60O3. The advantage of 1,2-addition is caused with peculiarities of orbital structure of reactants and insignificant deformation of C60 cage.