✦ LIBER ✦

Quantum chemical study of ground-state merocyanine 540 model compounds

✍ Scribed by Pavel Mach; Jan Urban; Jerzy Leszczynski

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 327 KB
Volume: 75
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)75:4/5<741::aid-qua40>3.0.co;2-5

No coin nor oath required. For personal study only.

✦ Synopsis

The merocyanine 540 MC540 model compounds have been studied using the ab initio Hartree᎐Fock method and the density functional theory. The standard Ž . 6-31G d,p basis set was employed in the calculations. The predicted molecular parameters, dipole moments, and vibrational frequencies reveal the important characteristics of this system for which experimental data is scarce. The calculated properties of this model system and its derivatives allow for an explanation of the experimentally observed effect of salts on the absorption peaks of the merocyanine molecule.

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