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The indigo molecule revisited again: Assessment of the Minnesota Family of density functionals for the prediction of its maximum absorption wavelengths in various solvents
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نویسنده
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cervantes-navarro f. ,glossman-mitnik d.
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منبع
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journal of chemistry - 2013 - دوره : 2013 - شماره : 0
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چکیده
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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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آدرس
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nanocosmos virtual lab centro de investigacin en materiales avanzados,complejo industrial chihuahua,chih,miguel de cervantes 120, Mexico, nanocosmos virtual lab centro de investigacin en materiales avanzados,complejo industrial chihuahua,chih,miguel de cervantes 120, Mexico
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Authors
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