caa a22 4500 605487944 CHVBK 20210128100453.0 cr unu---uuuuu 210128e20150401xx s 000 0 eng 10.1007/s00214-015-1655-1 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1655-1 Electronic structure of kaempferol-Cu2+ coordination compounds: a DFT, QTAIM and NBO study in the gas phase [Elektronische Daten] [María del Carmen Ramírez Avi, Ana África Márquez García, Francisco Partal Ureña] 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. Springer-Verlag Berlin Heidelberg, 2015 DFT nationallicence QTAIM nationallicence NBO nationallicence Structure nationallicence Flavonoid nationallicence Kaempferol nationallicence Ramírez Avi María del Carmen Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Las Lagunillas s/n, 23071, Jaén, Spain aut Márquez García Ana África Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Las Lagunillas s/n, 23071, Jaén, Spain aut Partal Ureña Francisco Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Las Lagunillas s/n, 23071, Jaén, Spain aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-10 1432-881X 134:4<1 2015 134 214 https://doi.org/10.1007/s00214-015-1655-1 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1655-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Ramírez Avi María del Carmen Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Las Lagunillas s/n, 23071, Jaén, Spain aut NATIONALLICENCE 700 1- Márquez García Ana África Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Las Lagunillas s/n, 23071, Jaén, Spain aut NATIONALLICENCE 700 1- Partal Ureña Francisco Department of Physical and Analytical Chemistry, Faculty of Experimental Sciences, University of Jaén, Campus Las Lagunillas s/n, 23071, Jaén, Spain aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-10 1432-881X 134:4<1 2015 134 214