Electronic structure of kaempferol-Cu2+ coordination compounds: a DFT, QTAIM and NBO study in the gas phase
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1655-1 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1655-1 | ||
| 245 | 0 | 0 | |a Electronic structure of kaempferol-Cu2+ coordination compounds: a DFT, QTAIM and NBO study in the gas phase |h [Elektronische Daten] |c [María del Carmen Ramírez Avi, Ana África Márquez García, Francisco Partal Ureña] |
| 520 | 3 | |a A DFT study on the molecular structure of a flavonoid, kaempferol, two anions and four copper complexes has been carried out. Three functionals, namely B3LYP, M06-2X and ωB97X-D, along with 6-311++G(2d,2p) basis set are applied to achieve this goal. The influence of metal coordination on the molecular and electronic structures of kaempferol and its anions is studied by applying quantum theory of atoms in molecules and natural bond order methodology. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a DFT |2 nationallicence | |
| 690 | 7 | |a QTAIM |2 nationallicence | |
| 690 | 7 | |a NBO |2 nationallicence | |
| 690 | 7 | |a Structure |2 nationallicence | |
| 690 | 7 | |a Flavonoid |2 nationallicence | |
| 690 | 7 | |a Kaempferol |2 nationallicence | |
| 700 | 1 | |a Ramírez Avi |D María del Carmen |u Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Las Lagunillas s/n, 23071, Jaén, Spain |4 aut | |
| 700 | 1 | |a Márquez García |D Ana África |u Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Las Lagunillas s/n, 23071, Jaén, Spain |4 aut | |
| 700 | 1 | |a Partal Ureña |D Francisco |u Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Las Lagunillas s/n, 23071, Jaén, Spain |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/4(2015-04-01), 1-10 |x 1432-881X |q 134:4<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1655-1 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1655-1 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ramírez Avi |D María del Carmen |u Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Las Lagunillas s/n, 23071, Jaén, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Márquez García |D Ana África |u Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Las Lagunillas s/n, 23071, Jaén, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Partal Ureña |D Francisco |u Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Las Lagunillas s/n, 23071, Jaén, Spain |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/4(2015-04-01), 1-10 |x 1432-881X |q 134:4<1 |1 2015 |2 134 |o 214 | ||