Rational design of substituted N-alkoxypyridine-2(1H)thiones with increased stability against daylight

Journal of Physical Chemistry A

Volumn 111, Issue 16, 2007, Pages 3161-3165

  Arnone, Mario ^a   Engels, Bernd ^a  

^a UNIVERSITY OF WÜRZBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION BAND; BATHOCHROMIC SHIFTS; DAYLIGHT SENSITIVITY; PHOTOCHEMICAL ALKOXYL RADICAL;

DENSITY FUNCTIONAL THEORY; EXCITATION ENERGY; PHOTOCHEMICAL REACTIONS; PYRIDINE; SENSITIVITY ANALYSIS;

SULFUR COMPOUNDS;

ALCOHOL DERIVATIVE; ALKOXY RADICAL; FLUORINE; NITROGEN DIOXIDE; PYRIDINE DERIVATIVE; THIOKETONE; UNCLASSIFIED DRUG;

ARTICLE; CHEMISTRY; ELECTRON; LIGHT; PHOTOCHEMISTRY; QUANTUM THEORY; THERMODYNAMICS;

ALCOHOLS; ELECTRONS; FLUORINE; LIGHT; NITROGEN DIOXIDE; PHOTOCHEMISTRY; PYRIDINES; QUANTUM THEORY; THERMODYNAMICS; THIONES;

EID: 34248524656     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp067352y     Document Type: Article

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47. 45 for the fock matrix is used the calculated excitation energies for the first two states only differ by about 0.05 eV.