Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory

Journal of Computational Chemistry

Volumn 35, Issue 1, 2014, Pages 1-17

  Jesser, Anton ^a   Rohrmüller, Martin ^b   Schmidt, Wolf Gero ^b   Herres Pawlis, Sonja ^a  

^a UNIVERSITY OF MUNICH   (Germany)

^b UNIVERSITY OF PADERBORN   (Germany)

Author keywords

Charge transfer; Copper complex; GW; MBPT; TD DFT

Indexed keywords

CONFORMATIONAL ANALYSIS; COPPER COMPLEXES; EXTENSIVE BENCHMARKING; GW; MANY BODY PERTURBATION THEORY; MBPT; STRUCTURAL AND OPTICAL PROPERTIES; TD-DFT;

ABSORPTION SPECTROSCOPY; BENCHMARKING; BINDING ENERGY; CHARGE TRANSFER; CHELATION; MOLECULAR ORBITALS;

COPPER;

COPPER; GUANIDINE; ORGANOMETALLIC COMPOUND; QUINOLINE; QUINOLINE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COPPER COMPLEX • CHARGE TRANSFER • TD-DFT • MBPT • GW; LIGHT RELATED PHENOMENA; QUANTUM THEORY;

COPPER COMPLEX • CHARGE TRANSFER • TD-DFT • MBPT • GW;

COPPER; GUANIDINE; MODELS, MOLECULAR; OPTICAL PHENOMENA; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; QUINOLINES;

EID: 84888327486     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23449     Document Type: Article

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