Comment on the assignments of some vibrational bands of oxalyl fluorideстатья
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: 18 июля 2013 г.
Аннотация:In view of existing contradictory assignments of the symmetrical stretching vibrations associated with the formal C–C and C–F bonds of trans/cis oxalyl fluoride, an additional theoretical analysis of the corresponding calculated wavenumbers was preformed on trans-C_2O_2F_2 and cis-C_2O_2F_2 based on previously calculated ab initio scaled force fields at the HF/6-31G computational level and new force fields calculated at the MP2/aug-cc-pVTZ level. This novel analysis included computational data from the isotopic shifts brought about by incorporating ^{13}C and ^{14}C atoms into the structure. A detailed examination of the calculated wavenumbers made it possible to validate the assignments of the \nu_2 and \nu_3 wavenumbers in the trans-C_2O_2F_2 and cis-C_2O_2F_2 molecules as the formal C–C bond stretching and the formal C–F bond symmetrical stretching vibrations, respectively.