Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques

Journal of Physical Chemistry B

Volumn 114, Issue 42, 2010, Pages 13349-13357

  Arul Murugan, N ^a   Kongsted, Jacob ^b   Rinkevicius, Zilvinas ^a   Aidas, Kestutis ^a   Ågren, Hans ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b UNIVERSITY OF SOUTHERN DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTRA; BOND LENGTH; CHARGE TRANSFER; CHLORINE COMPOUNDS; CONTINUUM MECHANICS; ION EXCHANGE; LIGHT ABSORPTION; ORGANIC SOLVENTS; POLARIZATION; SULFUR COMPOUNDS;

HYBRID QM/MM; INTERACTION MECHANISMS; INTERMOLECULAR CHARGE TRANSFER; MEROCYANINE; MOLECULAR GEOMETRIES; NON-POLAR SOLVENTS; POLAR SOLVENTS; POLARIZABLE CONTINUUM MODEL; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; RELATIVE PERFORMANCE; SITE-SPECIFIC INTERACTIONS; SOLUTE MOLECULES; SOLVATION SHELL; SOLVATOCHROMIC SHIFTS; SOLVENT POLARITY; SOLVENT POLARIZATION; STUDY SUPPORTS; WATER ENVIRONMENTS; WATER SOLVENTS;

WATER ABSORPTION;

EID: 77958450840     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp1060717     Document Type: Article

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