Structure and Properties of Double-Sandwich Complexes at the Graphene Surface: A Theoretical Study

2019 ◽  
Vol 123 (23) ◽  
pp. 14712-14724 ◽  
Author(s):  
Vijay Madhav Miriyala ◽  
Rabindranath Lo ◽  
Susanta Haldar ◽  
Amrit Sarmah ◽  
Pavel Hobza
Keyword(s):  
Theoretical Study ◽  
Structure And Properties ◽  
Sandwich Complexes ◽  
Graphene Surface

Theoretical study of the structure and properties of Ni/V porphyrins under microwave electric field: A DFT study

Fuel ◽  
2020 ◽  
Vol 278 ◽  
pp. 118305
Author(s):  
Yuting Li ◽  
Hui Shang ◽  
Qi Zhang ◽  
Mostafa Elabyouki ◽  
Wenhui Zhang
Keyword(s):  
Electric Field ◽  
Theoretical Study ◽  
Dft Study ◽  
Structure And Properties

THEORETICAL STUDY OF SANDWICH COMPLEXES [Fe(η4 - E4)2]2- (E = N, P, As, Sb, AND Bi)

2007 ◽  
Vol 06 (02) ◽  
pp. 363-376 ◽  
Author(s):  
ZHIWEI LI ◽  
CUNYUAN ZHAO ◽  
LIUPING CHEN
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Sandwich Complexes ◽  
Functional Theory ◽  
Atomic Orbitals ◽  
Orbital Interactions ◽  
The Stability ◽  
Equilibrium Geometries ◽  
Orbital Analysis ◽  
Iron Center

The equilibrium geometries, energies, harmonic vibrational frequencies, stability, and aromaticities for the [Formula: see text], E 4 Fe , and [ Fe (η4 - E 4)2]2- ( E = N, P, As, Sb, and Bi ) species are studied using density functional theory (DFT). The ground states of the E 4 Fe and [ Fe (η4 - E 4)2]2- systems are predicted to be Cs and D4d structures, respectively. Orbital analysis indicates that the orbital interactions between the π orbitals of the ligands and the atomic orbitals of the d 6 iron center are the main bonding scheme for these [ Fe (η4 - E 4)2]2- (D4d) complexes. The stability of the [ Fe (η4 - E 4)2]2- complexes exhibits the order P > As > Sb > Bi > N for E. On the basis of comparison with the known ferrocene, the NICS analysis confirms that the [ Fe (η4 - E 4)2]2- (D4d) as well as ferrocene are aromatic. The dissected NICS reveals that the aromaticities of the [ Fe (η4 - E 4)2]2- (D4d) are primarily attributed to the effects of their E–E π bonds and Fe lone pairs.

Theoretical Study of the Structure and Properties of Polyynes and Monocyano- and Dicyanopolyynes: Predictions for Long Chain Compounds

2002 ◽  
Vol 106 (15) ◽  
pp. 3828-3837 ◽  
Author(s):  
Anthony Scemama ◽  
Patrick Chaquin ◽  
Marie-Claire Gazeau ◽  
Yves Bénilan
Keyword(s):  
Theoretical Study ◽  
Structure And Properties ◽  
Chain Compounds ◽  
Long Chain

A theoretical study of the structure and properties of uric acid: A potent antioxidant

2004 ◽  
Vol 100 (5) ◽  
pp. 801-809 ◽  
Author(s):  
Reeshemah N. Allen ◽  
M. K. Shukla ◽  
Jerzy Leszczynski
Keyword(s):  
Uric Acid ◽  
Theoretical Study ◽  
Structure And Properties

Structure and properties of organic molecules. 2. Graph-theoretical study of alkenes and alcohols

1998 ◽  
Vol 39 (3) ◽  
pp. 401-406 ◽  
Author(s):  
Yu. A. Malysheva ◽  
Yu. G. Papulov ◽  
M. G. Vinogradova ◽  
I. G. Davydova
Keyword(s):  
Organic Molecules ◽  
Theoretical Study ◽  
Structure And Properties
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