SİLANONLARIN ELEKTRONİK YAPILARININ VE HİDRASYON MEKANİZMALARININ TEORİK İNCELENMESİ

Bazı Silanon türevlerinin konformasyon analizleri ve semiempirik hesaplamaları PM3 metodu ile yapıldı. Ayrıca model olarak alınan silanon ile suyun reaksiyonu gaz fazunda PM3 semiempirik metodu hesaplamaları ile incelendi. Bu reaksiyonda suyun silanona atağı ile ara kademede dört üyeli halkalı yapıda geçiş hali bulundu. Silanon’ un Si=O bağı ile HO arasındaki katılma reaksiyonu sonucunda bir silandiol bileşiğinin oluştuğu saptandı

INVESTIGATION OF THE ELECTRONIC STRUCTURES OF SILANONES AND HYDRATION MECHANISM

Conformational analysis and semiempirical calculation were carried out for some derivatives of silanones with the common skeleton I by means of the PM3 method. The analysis of the electron density distribution as a function of the nature of substituents was performed on the basis of the data obtained. The reactions of H2O with silanone have been studied by PM3 semiempirical calculations in gas phase. Attack by H2O through four membered cyclic transition states is found. It was determined that the addition of HO to Si=O bond of silanone gave silandiol