Modeling NMR chemical shifts: Crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31P chemical shifts tensors

International Journal of Molecular Sciences

Volumn 1, Issue 4, 2000, Pages 75-83

  Schneider, D M ^a   Caputo, M C ^a   Ferraro, M B ^a   Facelli, J C ^b  

^a UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^b UNIVERSITY OF UTAH   (United States)

Author keywords

Charge point models; Chemical shielding calculations; NMR solid state effects

Indexed keywords

ANALYTIC METHOD; ARTICLE; CALCULATION; CORRELATION COEFFICIENT; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; ELIMINATION REACTION; MOLECULAR INTERACTION; MOLECULAR MECHANICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PHOSPHORUS NUCLEAR MAGNETIC RESONANCE; SOLID STATE;

EID: 0007790582     PISSN: 14220067     EISSN: None     Source Type: Journal    
DOI: 10.3390/ijms1040075     Document Type: Article

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