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Structure and vibrational frequencies of di- and monomethyl aluminum, zinc, and boron derivatives on a chemically modified SiO2 surface by A.A Bagatur’yants; S.K Ignatov; A.G Razuvaev; O Gropen is a Engineering article available to read on EtoBox.
What is Structure and vibrational frequencies of di- and monomethyl aluminum, zinc, and boron derivatives on a chemically modified SiO2 surface about?
The geometrical and electronic structure of (H 3 SiO) 3 SiÀOÀR clusters (R=H, B(CH 3 ) 2 , Al(CH 3 ) 2 , and ZnCH 3 ; n = 0, 1, or 2) modeling a ÀOR group chemisorbed on a SiO 2 surface was studied theoretically with the use of ab initio quantum chemical calculations at the MP2 and B3LYP levels. Various modes of coordination of the organometallic groups at the SiO 2 surface were considered. For the Al-containing surface group, two stable structures were found: an open structure and a cyclic structure with the Al atom involved in additional coordination with one of the neighboring oxygen atoms. At the best computational level, only one stable structure was located for the B-and Zn-containing surface fragments, in which the central atom of the surface group (Zn or B) only weakly interacts with the second surface oxygen atom. The calculated vibrational frequencies were compared with the experimental ones and, on this basis, the possible reaction pathways of chemical modi®cation were discussed.
Who reads Structure and vibrational frequencies of di- and monomethyl aluminum, zinc, and boron derivatives on a chemically modified SiO2 surface?
It is typically read by researchers, students, and practitioners in Engineering.
- Author
- A.A Bagatur’yants; S.K Ignatov; A.G Razuvaev; O Gropen
- Publisher
- Elsevier Science; Elsevier ; Elsevier Ltd.; Elsevier BV (ISSN 1369-8001)
- Published
- 2000
- Language
- EN
- Field
- Engineering (Physical Sciences)