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

Sailaja Krishnamurty; Thomas Heine; Annick Goursot

doi:10.1021/jp022686i

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

Sailaja Krishnamurty, Thomas Heine, Annick Goursot

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	5728-5732
Number of pages	5
Journal	Journal of Physical Chemistry B
Volume	107
Issue number	24
DOIs	https://doi.org/10.1021/jp022686i
Publication status	Published - 2003 Jun 19

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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title = "Influence of dynamics on the structure and NMR chemical shift of a zeolite precursor",

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.",

author = "Sailaja Krishnamurty and Thomas Heine and Annick Goursot",

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AU - Heine, Thomas

AU - Goursot, Annick

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Y1 - 2003/6/19

N2 - 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.

AB - 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.

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JO - Journal of Physical Chemistry B

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

Abstract

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