Dependence of 29Si NMR chemical shielding properties of precursor silicate species, Q0 on its local structure at the pre-nucleation stages of zeolite synthesis - A DFT based computational correlation

Microporous and Mesoporous Materials

Volumn 122, Issue 1-3, 2009, Pages 105-113

  Selvaraj, Kaliaperumal ^a   Kurian, Reshmi ^a  

^a NATIONAL CHEMICAL LABORATORY   (India)

Author keywords

29Si NMR chemical shift; Ab initio method; Density functional theory (DFT); Electron density; NBO analysis; Perturbation theory; Q0 silicate species; Synthesis; Zeolite

Indexed keywords

29SI NMR CHEMICAL SHIFT; AB INITIO METHOD; DENSITY FUNCTIONAL THEORY (DFT); ELECTRON DENSITY; NBO ANALYSIS; PERTURBATION THEORY; Q0 SILICATE SPECIES; SYNTHESIS;

ALKALINITY; CALCIUM; CARRIER CONCENTRATION; CHEMICAL ANALYSIS; CHEMICAL SHIFT; ELECTRON DENSITY MEASUREMENT; ELECTRONS; ENERGY MANAGEMENT; HYDROTHERMAL SYNTHESIS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; NUCLEATION; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; SHIELDING; SILICON; ZEOLITES;

DENSITY FUNCTIONAL THEORY;

EID: 64549093273     PISSN: 13871811     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.micromeso.2009.02.022     Document Type: Article

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