DFT calculations of indirect 29Si-1H spin-spin coupling constants in organoalkoxysilanes

Jyothirmai Ambati, Stephen E. Rankin

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


The performance of four basis sets (6-311+G(2d,p), IGLO-III, cc-PVTZ, and 6-31G) is evaluated in order to find a quantum mechanical technique that can be used to accurately estimate 29Si-1H spin-spin coupling constants in organoalkoxysilanes. The 6-31G basis set with the B3LYP functional is found to be an accurate, efficient, and cost-effective density functional theory method for predicting spin-spin coupling constants of organoalkoxysilanes. Knowledge of these scalar coupling constants and their dependence on structural variations is important to be able to fine-tune NMR experiments that rely on polarization transfer among nuclei, such as 29Si distortionless enhancement by polarization transfer (DEPT). The effects of size and the number of unhydrolyzable alkyl groups attached to silicon and the effects of substitution of alkoxy groups with hydroxyl groups on 29Si-1H spin-spin coupling constants are investigated using this DFT method. The results show that the predicted scalar coupling between silicon and organic groups depends weakly on the degree of hydrolysis of the alkoxysilanes. The effectiveness of this method is also illustrated for the determination of spin-spin coupling constants in a species containing a siloxane bond.

Original languageEnglish
Pages (from-to)5279-5286
Number of pages8
JournalJournal of Physical Chemistry A
Issue number16
StatePublished - Apr 29 2010

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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