Theoretical studies of molecular structure, electronic structure, spectroscopic properties and the ancillary ligand effect: A comparison of tris-chelate ML3-type and ML2X-type species for gallium(III) complexes with N,O-donor phenolic ligand, 2-(2-hydroxyphenyl) benzothiazole

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 78, Issue 2, 2011, Pages 809-817

  Tong, Yi Ping ^a   Lin, Yan Wen ^a  

^a HUIZHOU UNIVERSITY   (China)

Author keywords

Ancillary ligand effect; Calculation; DFT TDDFT; Gallium(III); Mixed ligand complex; PDOS OPDOS

Indexed keywords

ANCILLARY LIGANDS; BENZOTHIAZOLES; DFT/TDDFT; HOMO-LUMO GAPS; METAL-LIGAND BONDING; MIXED LIGAND COMPLEXES; MIXED-LIGANDS; MOLECULAR GEOMETRIES; O-DONOR; ORBITAL INTERACTION; PARTIAL DENSITY OF STATE; PDOS/OPDOS; PHENOLIC LIGANDS; SPECTROSCOPIC PROPERTY; THEORETICAL STUDY;

ACETIC ACID; CHELATION; COMPLEXATION; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULAR STRUCTURE; PHENOLS;

LIGANDS;

2 (2 HYDROXYPHENYL)BENZOTHIAZOLE; 2-(2-HYDROXYPHENYL)BENZOTHIAZOLE; BENZOTHIAZOLE DERIVATIVE; CHELATING AGENT; GALLIUM; LIGAND; ORGANOMETALLIC COMPOUND; PHENOL DERIVATIVE;

ABSORPTION; ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPARATIVE STUDY; CONFORMATION; ELECTRON; THERMODYNAMICS; ULTRAVIOLET SPECTROPHOTOMETRY;

ABSORPTION; BENZOTHIAZOLES; CHELATING AGENTS; ELECTRONS; GALLIUM; LIGANDS; MODELS, CHEMICAL; MOLECULAR CONFORMATION; ORGANOMETALLIC COMPOUNDS; PHENOLS; SPECTROPHOTOMETRY, ULTRAVIOLET; THERMODYNAMICS;

EID: 79151478074     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2010.12.032     Document Type: Article

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