Theoretical study of conformations of some heterocyclic nickel sandwich complexes

1991 ◽  
Vol 95 (24) ◽  
pp. 9757-9763 ◽  
Author(s):  
Ming Der Su ◽  
San Yan Chu
Keyword(s):  
Theoretical Study ◽  
Sandwich Complexes

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.

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

ChemInform Abstract: Theoretical Study of Conformations of Transition Metal Sandwich Complexes

ChemInform ◽  
2010 ◽  
Vol 23 (28) ◽  
pp. no-no
Author(s):  
M. D. SU ◽  
S. Y. CHU
Keyword(s):  
Transition Metal ◽  
Theoretical Study ◽  
Sandwich Complexes

Theoretical Study of Main-Group Metal−Borazine Sandwich Complexes

2005 ◽  
Vol 109 (7) ◽  
pp. 1458-1467 ◽  
Author(s):  
Hong Seok Kang
Keyword(s):  
Theoretical Study ◽  
Main Group ◽  
Sandwich Complexes ◽  
Group Metal ◽  
Main Group Metal

A Combined Experimental and Theoretical Study of the Molecular Inclusion of Organometallic Sandwich Complexes in a Cavitand Receptor

2008 ◽  
Vol 14 (24) ◽  
pp. 7285-7295 ◽  
Author(s):  
Erik Zuidema ◽  
M. Angeles Sarmentero ◽  
Carles Bo ◽  
Pablo Ballester
Keyword(s):  
Theoretical Study ◽  
Sandwich Complexes ◽  
Molecular Inclusion

Structures and Bonding of the Sandwich Complexes [Ti(η5-E5)2]2- (E: CH, N, P, As, Sb): A Theoretical Study

ChemInform ◽  
2003 ◽  
Vol 34 (24) ◽  
Author(s):  
Matthias Lein ◽  
Jan Frunzke ◽  
Gernot Frenking
Keyword(s):  
Theoretical Study ◽  
Sandwich Complexes

A Joint Experimental and Theoretical Study of Cation−π Interactions:  Multiple-Decker Sandwich Complexes of Ferrocene with Alkali Metal Ions (Li+, Na+, K+, Rb+, Cs+)

2005 ◽  
Vol 127 (30) ◽  
pp. 10656-10666 ◽  
Author(s):  
Alireza Haghiri Ilkhechi ◽  
Jose M. Mercero ◽  
Iñaki Silanes ◽  
Michael Bolte ◽  
Matthias Scheibitz ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Metal Ions ◽  
Theoretical Study ◽  
Alkali Metal Ions ◽  
Sandwich Complexes ◽  
Π Interactions

Theoretical study of the structure, bonding and electronic behaviour of sandwich complexes [M 3 (C 7 H 7 ) 2 X 3 ] − (M = Ni, Pd, Pt; X = F, Cl)

2014 ◽  
Vol 610-611 ◽  
pp. 234-240 ◽  
Author(s):  
Ke Zhou ◽  
Suotian Min ◽  
Ganglin Xue ◽  
Wendeng Huang
Keyword(s):  
Theoretical Study ◽  
Sandwich Complexes

Structures and Bonding of the Sandwich Complexes [Ti(η5-E5)2]2-(E = CH, N, P, As, Sb):  A Theoretical Study†

2003 ◽  
Vol 42 (8) ◽  
pp. 2504-2511 ◽  
Author(s):  
Matthias Lein ◽  
Jan Frunzke ◽  
Gernot Frenking
Keyword(s):  
Theoretical Study ◽  
Sandwich Complexes

Theoretical study of structure, bonding, and electronic behavior of novel sandwich complexes Os3(C6H6) n (n = 1, 2)

2017 ◽  
Vol 91 (11) ◽  
pp. 2170-2175
Author(s):  
K. Zhou ◽  
C. B. Zhao ◽  
W. D. Huang
Keyword(s):  
Theoretical Study ◽  
Sandwich Complexes ◽  
Electronic Behavior
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