Why Iron? A Spin-Polarized Conceptual Density Functional Theory Study on Metal-Binding Specificity of Porphyrin

Xin-Tian Feng; Jian-Guo Yu; Ruo-Zhuang Liu; Ming Lei; Wei-Hai Fang; Frank De Proft; Shubin Liu

doi:10.1021/jp102607d

Why Iron? A Spin-Polarized Conceptual Density Functional Theory Study on Metal-Binding Specificity of Porphyrin

The Journal of Physical Chemistry A ◽

10.1021/jp102607d ◽

2010 ◽

Vol 114 (21) ◽

pp. 6342-6349 ◽

Cited By ~ 12

Author(s):

Xin-Tian Feng ◽

Jian-Guo Yu ◽

Ruo-Zhuang Liu ◽

Ming Lei ◽

Wei-Hai Fang ◽

...

Keyword(s):

Density Functional Theory ◽

Metal Binding ◽

Density Functional ◽

Binding Specificity ◽

Density Functional Theory Study ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Spin Polarized

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Toward Understanding Metal-Binding Specificity of Porphyrin: A Conceptual Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp905885y ◽

2009 ◽

Vol 113 (40) ◽

pp. 13381-13389 ◽

Cited By ~ 23

Author(s):

Xin-Tian Feng ◽

Jian-Guo Yu ◽

Ming Lei ◽

Wei-Hai Fang ◽

Shubin Liu

Keyword(s):

Density Functional Theory ◽

Metal Binding ◽

Density Functional ◽

Binding Specificity ◽

Density Functional Theory Study ◽

Conceptual Density Functional Theory ◽

Functional Theory

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Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals

The Journal of Organic Chemistry ◽

10.1021/jo0613885 ◽

2007 ◽

Vol 72 (2) ◽

pp. 348-356 ◽

Cited By ~ 25

Author(s):

B. Pintér ◽

F. De Proft ◽

V. Van Speybroeck ◽

K. Hemelsoet ◽

M. Waroquier ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Spin Polarized

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Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in the [2+2] Photocycloaddition of Enones to Substituted Alkenes

The Journal of Physical Chemistry A ◽

10.1021/jp050773f ◽

2005 ◽

Vol 109 (28) ◽

pp. 6335-6343 ◽

Cited By ~ 33

Author(s):

F. De Proft ◽

S. Fias ◽

C. Van Alsenoy ◽

Paul Geerlings

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Spin Polarized

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A Density Functional Theory Study on the Metal Binding Properties and Electronic Transitions of Dithienopyrole Derivatives

Integrated Ferroelectrics ◽

10.1080/10584587.2014.905372 ◽

2014 ◽

Vol 155 (1) ◽

pp. 119-125 ◽

Cited By ~ 1

Author(s):

P. Thanakit ◽

P. Chittratan ◽

S. Pratontep ◽

D. Sae-Tang Phromyothin

Keyword(s):

Density Functional Theory ◽

Metal Binding ◽

Density Functional ◽

Electronic Transitions ◽

Density Functional Theory Study ◽

Binding Properties ◽

Functional Theory

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Stability and mobility of supported Nin (n = 1–10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study

Faraday Discussions ◽

10.1039/c7fd00217c ◽

2018 ◽

Vol 208 ◽

pp. 87-104 ◽

Cited By ~ 4

Author(s):

Abdelaziz Cadi-Essadek ◽

Alberto Roldan ◽

Nora H. de Leeuw

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Spin Polarized ◽

Ni Clusters

We have used spin polarized density functional theory (DFT) to evaluate the geometrical resilience of Ni clusters on ZrO2(111) and YSZ(111).

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Nanostructures of C60—Metal—Graphene (Metal = Ti, Cr, Mn, Fe, or Ni): A Spin-Polarized Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp5078888 ◽

2014 ◽

Vol 118 (36) ◽

pp. 21057-21065 ◽

Cited By ~ 9

Author(s):

Hung M. Le ◽

Hajime Hirao ◽

Yoshiyuki Kawazoe ◽

Duc Nguyen-Manh

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Spin Polarized

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Influence on the reactivity properties of the substitution by different halogens on the conjugated backbone of the 1,3,5-triaryl-2-pyrazoline skeleton in relation to the increasing alkyloxy chain length: a conceptual density functional theory study

Journal of Molecular Modeling ◽

10.1007/s00894-020-04420-6 ◽

2020 ◽

Vol 26 (7) ◽

Author(s):

Norma Flores-Holguín ◽

Asghar Abbas ◽

Daniel Glossman-Mitnik

Keyword(s):

Density Functional Theory ◽

Chain Length ◽

Density Functional ◽

Density Functional Theory Study ◽

Conceptual Density Functional Theory ◽

Functional Theory

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Relativistic extension of the spin-polarized local-density-functional theory: Study of the electronic and magnetic properties of the rare-earth ions

Physical Review A ◽

10.1103/physreva.31.2842 ◽

1985 ◽

Vol 31 (5) ◽

pp. 2842-2850 ◽

Cited By ~ 53

Author(s):

P. Cortona ◽

S. Doniach ◽

C. Sommers

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Local Density ◽

Rare Earth Ions ◽

Density Functional Theory Study ◽

Functional Theory ◽

Spin Polarized ◽

Local Density Functional Theory ◽

Relativistic Extension ◽

Local Density Functional

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Structure, Spectroscopy, and Reactivity Properties of Porphyrin Pincers: A Conceptual Density Functional Theory and Time-Dependent Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp077178t ◽

2008 ◽

Vol 112 (2) ◽

pp. 305-311 ◽

Cited By ~ 14

Author(s):

Ying Huang ◽

Aiguo Zhong ◽

Chunying Rong ◽

Xiaoming Xiao ◽

Shubin Liu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Dependent Density

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Towards the rationalization of catalytic activity values by means of local hyper-softness on the catalytic site: a criticism about the use of net electric charges

Physical Chemistry Chemical Physics ◽

10.1039/c5cp03822g ◽

2015 ◽

Vol 17 (44) ◽

pp. 29764-29775 ◽

Cited By ~ 8

Author(s):

Jorge Ignacio Martínez-Araya ◽

André Grand ◽

Daniel Glossman-Mitnik

Keyword(s):

Density Functional Theory ◽

Catalytic Activity ◽

Electric Charge ◽

Density Functional ◽

Catalytic Site ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Local Reactivity ◽

Spin Polarized ◽

Reactivity Descriptor

The Spin-Polarized Conceptual Density Functional Theory (SP-CDFT) provides a local reactivity descriptor that after being assessed on the catalytic site (Fe) tends to be proportional to catalytic activity in a better way than the net electric charge computed on the same site. For this aim three 2,6-bis(imino)pyridil iron(iii) cationic catalysts, used for the polymerization of ethylene, were studied.

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