Theoretical study of electronic absorptions in aminopyridines - TCNE CT complexes by quantum chemical methods, including solvent

Journal of Molecular Modeling

Volumn 19, Issue 11, 2013, Pages 4639-4650

  Mach, Pavel ^a   Juhász, György ^b   Kysel, Ondrej ^c  

^a Faculty of Natural Sciences   (Slovakia)

^b Constantine the Philosopher University ^*  (Slovakia)

^c MATEJ BEL UNIVERSITY   (Slovakia)

Author keywords

Aminopyridine; CC2 method; DFT D; Electron donor acceptor complex; Solvent shift; TCNE; Transition energy

Indexed keywords

AMINOPYRIDINE DERIVATIVE; ANILINE; PYRIDINE; SOLVENT; TETRACYANOETHYLENE;

ABSORPTION; ARTICLE; CHEMICAL PROCEDURES; CHEMICAL STRUCTURE; CONFIGURATION INTERACTION SINGLE METHOD; CONTROLLED STUDY; COUPLED CLUSTER METHOD; ELECTRON TRANSPORT; ENERGY TRANSFER; MOLECULAR INTERACTION; PHASE SEPARATION; PRIORITY JOURNAL; QUANTUM CHEMISTRY; SOLVENT EFFECT; THEORETICAL STUDY; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

AMINOPYRIDINES; ETHYLENES; MODELS, CHEMICAL; MODELS, MOLECULAR; NITRILES; QUANTUM THEORY; SOLVENTS; SPECTROPHOTOMETRY, ULTRAVIOLET;

EID: 84888301495     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1437-9     Document Type: Article

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