The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents | Zendy

Francisco Cervantes-Navarro | Zendy; Daniel GlossmanMitnik | Zendy

Open Access

The Indigo Molecule Revisited Again: Assessment of the Minnesota Family of Density Functionals for the Prediction of Its Maximum Absorption Wavelengths in Various Solvents

Author(s) -

Francisco Cervantes-Navarro,

Daniel GlossmanMitnik

Publication year - 2012

Publication title -

journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.436

H-Index - 50

eISSN - 2090-9063

pISSN - 2090-9071

DOI - 10.1155/2013/153126

Subject(s) - chemistry , indigo , density functional theory , wavelength , molecule , absorption (acoustics) , absorption spectroscopy , time dependent density functional theory , analytical chemistry (journal) , computational chemistry , optics , chromatography , organic chemistry , physics

The Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) were evaluated for the calculation of the UV-Vis spectra of the indigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). The maximum absorption wavelengths predicted for each functional were compared with the known experimental results

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