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Equilibrium structure of maleic anhydride from gas-phase electron diffraction (GED) and quantum-chemical studiesстатья
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: 12 ноября 2013 г.
- Авторы: Vogt Natalja, Altova Ekaterina P., Karasev Nikolai M.
- Журнал: Journal of Molecular Structure
- Том: 978
- Номер: 1–3
- Год издания: 2010
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 153
- Последняя страница: 157
- DOI: 10.1016/j.molstruc.2010.02.037
- Аннотация: The molecular structure of maleic anhydride was reinvestigated by the gas-phase electron diffraction (GED) method because it was determined with large uncertainties in a previous study. To take into account vibrational effects, the corrections to the experimental bond lengths (ra) were calculated using quadratic and cubic force constants from high-level ab initio calculations (MP2/aug-cc-pVTZ). The determined equilibrium structural parameters (re(C–C)& xa0;=& xa0;1.485(1)& xa0;Å, re(CC)& xa0;=& xa0;1.332(1)& xa0;Å, re(C–O)& xa0;=& xa0;1.386(1)& xa0;Å, re(CO)& xa0;=& xa0;1.192(1)& xa0;Å, ∠e(C–CC)& xa0;=& xa0;107.8(1)°, ∠e(OC–C)& xa0;=& xa0;129.2(2)°) are very close to the parameters of the rs structure from a previous microwave spectroscopic (MW) study. Some aspects of the combined analysis of GED and MW data are discussed. The agreement of the experimental rotational constants, B 0 ( i ) (MW), corrected for anharmonic effects, B e ( i ) (MW), with the rotational constants derived from the determined equilibrium geometry, is better than with B e ( i ) values from quantum-chemical calculations.
- Добавил в систему: Альтова Екатерина Петровна