Substituent effects on twisted internal charge transfer excited states of N-borylated carbazoles and (diphenylamino)boranes

Journal of Physical Chemistry A

Volumn 116, Issue 4, 2012, Pages 1151-1158

  Wang, Jian ^a   Wang, Ying ^a   Taniguchi, Takuhiro ^a   Yamaguchi, Shigehiro ^a   Irle, Stephan ^a  

^a NAGOYA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONWITHDRAWING; EQUILIBRIUM GEOMETRIES; GEOMETRICAL RELAXATION; GROUND-STATE ENERGIES; HYBRID DENSITY FUNCTIONAL THEORY; INTERNAL CHARGE TRANSFER; LONE PAIR; LOW-LYING EXCITED STATE; OSCILLATOR STRENGTHS; RED SHIFT; SINGLE ELECTRON; SPECTROSCOPIC PROPERTY; STATE ENERGY; STOKES SHIFT; SUBSTITUENT EFFECT; TD-B3LYP; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TRIFLUOROMETHYL; UV/VIS SPECTRA;

BORON; BORON COMPOUNDS; CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; DOPPLER EFFECT; ELECTRONIC STRUCTURE; ELECTROPOLYMERIZATION; FUNCTIONAL GROUPS; HYDRIDES; POLYCYCLIC AROMATIC HYDROCARBONS;

EXCITED STATES;

BORANE DERIVATIVE; CARBAZOLE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; ULTRAVIOLET RADIATION;

BORANES; CARBAZOLES; MOLECULAR STRUCTURE; QUANTUM THEORY; ULTRAVIOLET RAYS;

EID: 84863071253     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp209264j     Document Type: Article

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