Influence of dynamics on the structure and NMR chemical shift of a zeolite precursor

Sailaja Krishnamurty, Thomas Heine, Annick Goursot

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

Density functional Born-Oppenheimer molecular dynamics (BOMD) is applied to study the evolution of geometry and 29Si NMR chemical shifts of Si(OH)4, which is the smallest zeolite precursor. Inclusion of water-precursor and water-water interactions is needed to obtain the NMR chemical shift in close agreement with experiment. The solvent influences the structural (SiOH angles) and electronic (polarization) parameters of the monomer. A linear correlation between the <SiOH> angles and the NMR chemical shifts is found. It is shown that the experimental NMR shift is indeed a sampling over a wide range of monomer conformations which varies over 50 ppm on the microscopic scale.

Original languageEnglish
Pages (from-to)5728-5732
Number of pages5
JournalJournal of Physical Chemistry B
Volume107
Issue number24
DOIs
Publication statusPublished - 2003 Jun 19

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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