A theoretical interpretation of 17O NMR spectra in borosilicate glasses

M. Urushihara, Tokuro Nanba, Y. Miura, Shinichi Sakida

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Local structure around oxygen is directly elucidated by 17O nuclear magnetic resonance (NMR). However, the 17O NMR spectra in borosilicate glasses are quite complicated, and hence the assignments of the peaks have been empirically done. In the present study, 17O NMR parameters for the various oxygen sites in the borosilicate system were obtained from the ab-initio molecular orbital calculations using the Gaussian03 programs. As for the oxygen atoms in SiOSi, SiOB[3], and B[3]OB[3] bridging bonds (B[n]: n-fold coordinated boron), the isotropic chemical shift δiO decreased with increasing the bond angle. The oxygen atoms coordinated by B[4] as SiOB[4], B[3]OB[4], and B[4]OB[4] bridges showed weak dependency in δiO against the bond angle, and B[4]OB[4] showed a maximum in δiO at 150°. The quadrupole coupling constant Cq of all the bridging oxygens increased with increasing the bond angle. When the oxygen atoms in SiOB[4], B[3]OB[4] bridges were coordinated by Na ion, δi O decreased by 5 ∼ 10 ppm. The oxygen atoms in trimeric ring clusters showed different δiO from dimeric clusters, indicating that δiO was also influenced by the second neighboring cations. The order of δiO was expected as SiOSi <SiOB[4] <SiOB[3] <B[4]OB[4] <B[3]OB[4] <B[3]OB[3], which was in accordance with the order of bond covalency.

Original languageEnglish
Title of host publicationCeramic Transactions
Pages189-196
Number of pages8
Volume197
Publication statusPublished - 2006
Event6th Pacific Rim Conference on Ceramic and Glass Technology - Maui, Hawaii, United States
Duration: Sep 11 2005Sep 16 2005

Publication series

NameCeramic Transactions
Volume197
ISSN (Print)10421122

Other

Other6th Pacific Rim Conference on Ceramic and Glass Technology
CountryUnited States
CityMaui, Hawaii
Period9/11/059/16/05

Fingerprint

Borosilicate glass
Nuclear magnetic resonance
Oxygen
Atoms
Orbital calculations
Boron
Chemical shift
Molecular orbitals
Cations
Positive ions
Ions

ASJC Scopus subject areas

  • Ceramics and Composites

Cite this

Urushihara, M., Nanba, T., Miura, Y., & Sakida, S. (2006). A theoretical interpretation of 17O NMR spectra in borosilicate glasses. In Ceramic Transactions (Vol. 197, pp. 189-196). (Ceramic Transactions; Vol. 197).

A theoretical interpretation of 17O NMR spectra in borosilicate glasses. / Urushihara, M.; Nanba, Tokuro; Miura, Y.; Sakida, Shinichi.

Ceramic Transactions. Vol. 197 2006. p. 189-196 (Ceramic Transactions; Vol. 197).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Urushihara, M, Nanba, T, Miura, Y & Sakida, S 2006, A theoretical interpretation of 17O NMR spectra in borosilicate glasses. in Ceramic Transactions. vol. 197, Ceramic Transactions, vol. 197, pp. 189-196, 6th Pacific Rim Conference on Ceramic and Glass Technology, Maui, Hawaii, United States, 9/11/05.
Urushihara M, Nanba T, Miura Y, Sakida S. A theoretical interpretation of 17O NMR spectra in borosilicate glasses. In Ceramic Transactions. Vol. 197. 2006. p. 189-196. (Ceramic Transactions).
Urushihara, M. ; Nanba, Tokuro ; Miura, Y. ; Sakida, Shinichi. / A theoretical interpretation of 17O NMR spectra in borosilicate glasses. Ceramic Transactions. Vol. 197 2006. pp. 189-196 (Ceramic Transactions).
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