Electronic Rearrangements during the Inversion of Lead Phthalocyanine Научная публикация
Журнал |
The Journal of Physical Chemistry A
ISSN: 1089-5639 , E-ISSN: 1520-5215 |
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Вых. Данные | Год: 2013, Том: 117, Номер: 2, Страницы: 481-488 Страниц : 8 DOI: 10.1021/jp3108107 | ||||||
Ключевые слова | Chemical bonds; Density functional theory; Electronic structure; Lead; Stability | ||||||
Авторы |
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Организации |
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Информация о финансировании (1)
1 | Министерство образования и науки Российской Федерации | 14.740.12.1379 |
Реферат:
The mechanism of inversion of lead phthalocyanine (PbPc), possessing a shuttlecock shape, was studied in detail within the bonding evolution theory framework. We have found that reaction pathway calculated using hybrid density functional theory (DFT) method, B3LYP, consists of five structural stability domains, which are connected by four bifurcation points. Reorganization of Pb’s basins with pronounced role of core ones is the basis of the catastrophes identified, whereas basins belonging to other atoms are almost not involved in the electronic structure changing. These results provide the new topological picture of processes underlying the conformational transitions of shuttlecock-shaped metal phthalocyanines adsorbed on surfaces.
Библиографическая ссылка:
Nizovtsev A.S.
, Kozlova S.G.
Electronic Rearrangements during the Inversion of Lead Phthalocyanine
The Journal of Physical Chemistry A. 2013. V.117. N2. P.481-488. DOI: 10.1021/jp3108107 WOS Scopus РИНЦ
Electronic Rearrangements during the Inversion of Lead Phthalocyanine
The Journal of Physical Chemistry A. 2013. V.117. N2. P.481-488. DOI: 10.1021/jp3108107 WOS Scopus РИНЦ
Даты:
Поступила в редакцию: | 1 нояб. 2012 г. |
Принята к публикации: | 12 дек. 2012 г. |
Опубликована online: | 7 янв. 2013 г. |
Опубликована в печати: | 17 янв. 2013 г. |
Идентификаторы БД:
Web of science | WOS:000313920200024 |
Scopus | 2-s2.0-84872525353 |
РИНЦ | 20420384 |
Chemical Abstracts | 2012:1848946 |
Chemical Abstracts (print) | 158:169930 |
OpenAlex | W2321459484 |