Density Functional Theory Investigation of the Active Site of Fe-Hydrogenases. Systematic Study of the Effects of Redox State and Ligands Hardness on Structural and Electronic Properties of Complexes Related to the [2Fe]HSubcluster

The structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]- tetrahydro -furan-2 -yl)-5-methy l-1Hpyrimidine-2,4dione (AHE) molecule have been investigated theoretically by performing density functional theory (DFT), and semi empirical molecular orbital calculations. The geometry of the molecule is optimized at the level of Austin Model 1 (AM1), and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moment of the AHE molecule is about 2.6 and 2.3 Debyes by AM1 and DFT methods respectively, This property of AHE makes it an active molecule with its environment, that is AHE molecule may interacts with its environment strongly in solution.

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STRUCTURAL AND ELECTRONIC PROPERTIES OF (CnLi)+ CLUSTER IONS

International Journal of Modern Physics C ◽

10.1142/s012918310500708x ◽

2005 ◽

Vol 16 (02) ◽

pp. 271-280

Author(s):

EFE YAZGAN ◽

ŞAKIR ERKOÇ

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Vibrational Frequencies ◽

Cluster Ions ◽

Functional Theory ◽

B3lyp Level ◽

Structural And Electronic Properties

The structural and electronic properties of ( C n Li )+ cluster ions with n =1–6 and n =20 have been investigated by performing density functional theory calculations at B3LYP level. The vibrational frequencies of the clusters are also calculated.

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Bulk Structural and Electronic Properties at the Density Functional Theory and Post-Density Functional Theory Level of Calculation

Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications ◽

10.4324/9781315152424-2 ◽

2017 ◽

pp. 43-86

Author(s):

Claudia Caddeo ◽

Alessandro Mattoni ◽

Alessio Filippetti ◽

Mao-Hua Du

Keyword(s):

Density Functional Theory ◽

Electronic Properties ◽

Density Functional ◽

Functional Theory ◽

Density Functional Theory Level ◽

The Density Functional Theory ◽

Structural And Electronic Properties

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Tunable electronic properties of the dynamically stable layered mineral Pt2HgSe3 (Jacutingaite)

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04388e ◽

2020 ◽

Vol 22 (42) ◽

pp. 24471-24479 ◽

Cited By ~ 2

Author(s):

Asadollah Bafekry ◽

Catherine Stampfl ◽

Chuong Nguyen ◽

Mitra Ghergherehchi ◽

Bohayra Mortazavi

Keyword(s):

Density Functional Theory ◽

Electric Field ◽

Electronic Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Biaxial Strain ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Out Of Plane ◽

Strain Layer

Density functional theory calculations are performed in order to study the structural and electronic properties of monolayer Pt2HgSe3. Effects of uniaxial and biaxial strain, layer thickness, electric field and out-of-plane pressure on the electronic properties are systematically investigated.

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