First-principles study of terpyrrole as a potential hydrogen cyanide sensor: DFT calculations

Journal of Molecular Modeling

Volumn 21, Issue 10, 2015, Pages

  Shokuhi Rad, Ali ^a   Zardoost, Mohammad Reza ^a   Abedini, Ehsan ^a  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

Density of states; DFT; HCN; HOMO; LUMO; Polypyrrole; Terpyrrole

Indexed keywords

HYDROGEN CYANIDE; PYRROLE DERIVATIVE; TERPYRROLE; UNCLASSIFIED DRUG;

ADSORPTION; ARTICLE; CHEMICAL INTERACTION; CONDUCTANCE; DENSITY FUNCTIONAL THEORY; GEOMETRY; HYBRIDIZATION; PRIORITY JOURNAL; ULTRAVIOLET SPECTROSCOPY;

EID: 84942747293     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-015-2814-y     Document Type: Article

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