Open AccessКвантово-химическое исследование изотопной изомерии СО, адсорбированного на цеолите Ni-USY
Author(s) -
Д.А. Баранов,
И.В. Крауклис,
А.А. Цыганенко
Publication year - 2022
Publication title -
optika i spektroskopiâ
Language(s) - English
Resource type - Journals
eISSN - 2782-6694
pISSN - 0030-4034
DOI - 10.21883/os.2022.05.52419.20-22
Subject(s) - nickel , molecule , zeolite , chemistry , linkage isomerism , atom (system on chip) , oxygen atom , density functional theory , computational chemistry , crystallography , metal , organic chemistry , catalysis , computer science , embedded system
By the method of density functional theory at the B3LYP/6-31+G(d,p) level, the phenomenon of isotopic isomerism is investigated when two CO molecules of different isotopic composition bound to a nickel cation in NiUSY zeolite, occupying unequal positions, form two spectrally distinguishable types of dicarbonyls. The calculation results show that linkage of molecules to the cation via oxygen atom is not realized, and the reason for the isomerism is the difference in the location of two nickel-bound molecules in the zeolite cage.