Density functional investigation of the electronic properties of B80 fullerene exposed to regioselective chemisorption of nucleophiles NH3, PH3 and AsH3

Superlattices and Microstructures

Volumn 52, Issue 4, 2012, Pages 861-871

  Anafcheh, Maryam ^a   Ghafouri, Reza ^a  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

B80 fullerene; DFT; NBO; NMR; Nucleophilic reaction

Indexed keywords

B3LYP/6-31G; CHARGE ANALYSIS; DENSITY FUNCTIONALS; DFT; DFT CALCULATION; EFG TENSORS; ELECTRONIC DENSITY; ELECTRONIC ENVIRONMENTS; ENDOHEDRALS; NBO; NUCLEOPHILIC REACTION; REGIO-SELECTIVE;

CHEMISORPTION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; LIGANDS; NUCLEAR MAGNETIC RESONANCE; NUCLEOPHILES; REGIOSELECTIVITY;

FULLERENES;

EID: 84864915579     PISSN: 07496036     EISSN: 10963677     Source Type: Journal    
DOI: 10.1016/j.spmi.2012.07.012     Document Type: Article

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