Empirical calculations of Si-29 NMR chemical shielding tensors: A partial charge model investigation of hydrolysis in organically modified alkoxy silanes

Authors
Alam, TM Henry, M
Citation
Tm. Alam et M. Henry, Empirical calculations of Si-29 NMR chemical shielding tensors: A partial charge model investigation of hydrolysis in organically modified alkoxy silanes, PCCP PHYS C, 2(1), 2000, pp. 23-28
Citations number
31
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN journal
14639076 → ACNP
Volume
2
Issue
1
Year of publication
2000
Pages
23 - 28
Database
ISI
SICI code
1463-9076(2000)2:1<23:ECOSNC>2.0.ZU;2-1
Abstract
The Si-29 NMR chemical shifts for a series of organically modified silane c ompounds, MexSi(OR)(y)(OH)(4-x-y) (OR = OMe, OEt), were evaluated using a p artial charge model (PCM) approach to describe the chemical bonding. These PCM results allow the relative contributions of the diamagnetic and paramag netic terms in the Si-29 NMR chemical shielding constant to be discussed. A n explanation for the unique variations in the Si-29 chemical shifts during for hydrolyzed organically modified silanes is presented.