Testing computational models of hyperpolarizability in a merocyanine dye using spectroscopic and DFT methods

Journal of Physical Chemistry A

Volumn 116, Issue 22, 2012, Pages 5453-5463

  Reish, Matthew E ^a   Kay, Andrew J ^b   Teshome, Ayele ^c   Asselberghs, Inge ^c   Clays, Koen ^c   Gordon, Keith C ^a  

^a UNIVERSITY OF OTAGO   (New Zealand)

^b CALLAGHAN INNOVATION   (New Zealand)

^c UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; ORGANIC SOLVENTS; RAMAN SPECTROSCOPY; SEPARATION;

BOND ORDERS; CHARGE SEPARATIONS; COMPUTATIONAL MODEL; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; DFT METHOD; ELECTRONIC ABSORPTION SPECTRA; HYPER RAYLEIGH SCATTERING; HYPER-POLARIZABILITY; HYPSOCHROMIC SHIFTS; MALONONITRILES; MEROCYANINE DYE; NMR COUPLING; POLAR SOLVENTS; REACTION FIELDS; SMALL VARIATIONS; SOLVATOCHROMIC; SOLVATOCHROMISMS; SOLVENT POLARITY; SPECTROSCOPIC DATA; TWO-STATE MODEL; VIBRATIONAL ENERGIES; ZWITTERIONIC FORMS; ZWITTERIONIC STRUCTURE;

SOLVENTS;

EID: 84961981506     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp301455r     Document Type: Article

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