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A quantum chemical study of the effect of phosphine ligand on the structure of the Mn and Fe vinylidene binuclear complex
Автор | Иванова-Шор, Е. А. | |
Автор | Шор, А. М. | |
Автор | Наслузов, В. А. | |
Автор | Рубайло, А. И. | |
Дата внесения | 2017-06-16T10:28:14Z | |
Дата, когда ресурс стал доступен | 2017-06-16T10:28:14Z | |
Дата публикации | 2016-09 | |
Библиографическое описание | Иванова-Шор, Е. А. A quantum chemical study of the effect of phosphine ligand on the structure of the Mn and Fe vinylidene binuclear complex [Текст] / Е. А. Иванова-Шор, А. М. Шор, В. А. Наслузов, А. И. Рубайло // Journal of Structural Chemistry. — 2016. — Т. 57 (№ 2). — С. 267-274, | |
ISSN | 00224766 | |
URI (для ссылок/цитирований) | https://elib.sfu-kras.ru/handle/2311/33083 | |
Описание | Текст статьи не публикуется в открытом доступе в соответствии с политикой журнала. | |
Аннотация | Structures and relative energies of binuclear iron-manganese complexes with the phosphine ligand L, which exist in vinylidene Cp(CO)(L)MnFe(μ-C=CHPh)(CO)4 (2) and benzylidene ketene η4 -{C[Mn(CO)(L)Cp]⋅ ⋅(CO)CHPh}Fe(CO)3 (3) forms are calculated by the B3LYP density functional method. Four isomers with different positions of ligand L relative to the phenyl ring (conformers a and b) and the substituent Ph relative to the С=С bond (conformers E and Z) are considered for each form and their relative stability is determined. It is shown that all isomers of 2 have approximately the same energy (within 4 kcal/mol) whereas the energies of isomers of 3 differ within 21 kcal/mol. Isomer 3Ea in which the PPh3 ligand contacts with the phenyl substituent of the vinylidene group is most energetically favorable. It is found that with an increase in the L ligand size in the order PH3 < PH2Ph < PHPh2 < PPh3 the Mn–P bond length increases to 2.37 Å in the most stable isomer of form 3 and to 2.43 Å in the isomers of 2 and three conformers of 3. A more substantial increase in the Mn–P bond length in complexes 2 and 3 correlates with their lower stability as compared to isomer Ea of 3, which is consistent with experimental data on the presence of only one conformer 3Ea in solution. | |
Ссылка на другой сайт | https://www.scopus.com/record/display.uri?eid=2-s2.0-84971642400&origin=resultslist&sort=plf-f&src=s&st1=Rubailo+A*&st2=&sid=42A | |
Тема | density functional method | |
Тема | binuclear manganese and iron complexes | |
Тема | vinylidene complexes | |
Тема | triphenylphosphine | |
Тема | carbonyl | |
Название | A quantum chemical study of the effect of phosphine ligand on the structure of the Mn and Fe vinylidene binuclear complex | |
Тип | Journal Article | |
Тип | Published Journal Article | |
Страницы | 267-274, | |
ГРНТИ | 31.15.15 | |
Дата обновления | 2017-06-16T10:28:13Z | |
DOI | 10.1134/S0022476616020049 | |
Институт | Институт цветных металлов и материаловедения | |
Подразделение | Кафедра аналитической и органической химии | |
Журнал | Journal of Structural Chemistry | |
Квартиль журнала в Scopus | Q3 | |
Квартиль журнала в Web of Science | Q4 |