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Density functional calculations on the distribution of Ti in a Y zeolite and its influence on acidity

✍ Scribed by Wang, Na ;Zhang, Minhua ;Yu, Yingzhe

Book ID
125486370
Publisher
The Royal Society of Chemistry
Year
2014
Tongue
English
Weight
247 KB
Volume
4
Category
Article
ISSN
2046-2069

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Density functional theory calculations of multiplet splittings are presented that agree closely with experimental measurements for six carbenes and six vinylidenes. The calculations are further analyzed to gauge the relative importance of different factors influencing the stabilities of the differen