Iron‐Iron Bond Lengths and Bond Orders in Diiron Lantern‐Type Complexes with High Spin Ground States

2021 ◽  
Author(s):  
Fitzerald Hujon ◽  
Richard H. Duncan Lyngdoh ◽  
R. Bruce King
Keyword(s):  
High Spin ◽  
Ground States ◽  
Bond Orders ◽  
Bond Lengths ◽  
Iron Iron

scholarly journals Synthesis and characterization of [7]triangulene

Nanoscale ◽  
2021 ◽  
Author(s):  
Shantanu Mishra ◽  
Kun Xu ◽  
Kristjan Eimre ◽  
Hartmut Komber ◽  
Ji Ma ◽  
...  
Keyword(s):  
High Spin ◽  
Ground States ◽  
Synthesis And Characterization ◽  
Spintronic Devices

Triangulene and its π-extended homologues constitute non-Kekulé polyradical frameworks with high-spin ground states, and are anticipated to be key components of organic spintronic devices. We report a combined in-solution and...

The effect of ionic lattices on the electronic structures of polyatomic ions. I. The triiodide ion

1966 ◽  
Vol 19 (9) ◽  
pp. 1567 ◽  
Author(s):  
RD Brown ◽  
EK Nunn
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Electron Energy ◽  
Electronic Structures ◽  
Valence Electron ◽  
Bond Orders ◽  
Bond Lengths ◽  
Molecular Orbital Study ◽  
Crystalline Environment ◽  
Asymmetric Stretch

A VESCF molecular-orbital study of the electronic structure of the triiodide anion in its crystalline environment in caesium triiodide and in tetraphenylarsonium triiodide reveals the effect of the lattices upon the electronic structures. The calculated total valence-electron energy as a function of the position of the central iodine nucleus provides an understanding of the observed geometries of the anion in the two crystals. The energy plot also implies that the asymmetric stretch of the triiodide is strongly anharmonic in the crystal. A satisfactory correlation exists between observed iodine : iodine bond lengths and computed bond orders.

A Combined Spectroscopic and Computational Study of a High-Spin S = 7/2 Diiron Complex with a Short Iron–Iron Bond

2011 ◽  
Vol 51 (1) ◽  
pp. 728-736 ◽  
Author(s):  
Christopher M. Zall ◽  
Danylo Zherebetskyy ◽  
Allison L. Dzubak ◽  
Eckhard Bill ◽  
Laura Gagliardi ◽  
...  
Keyword(s):  
High Spin ◽  
Computational Study ◽  
Iron Iron

scholarly journals Molecular cubes with high-spin ground states

2005 ◽  
Vol 6 (6) ◽  
pp. 565-570 ◽  
Author(s):  
Takuya Shiga ◽  
Hiroki Oshio
Keyword(s):  
High Spin ◽  
Ground States

A simplified core pseudopotential model for use in valence-electron molecular SCF calculations

1978 ◽  
Vol 31 (12) ◽  
pp. 2571 ◽  
Author(s):  
E Nagy-Felsobuki ◽  
JB Peel
Keyword(s):  
Valence Electron ◽  
Ground States ◽  
Model Potential ◽  
Basis Sets ◽  
Bond Lengths ◽  
The Core ◽  
Orbital Energies ◽  
Scf Calculations

A molecular valence-electron-only model potential (VEOMP) method is proposed in which the core-valence interpenetration term is replaced by an exponential screening function and the core-valence orthogonality is represented by a pseudopotential term in which the required parametrization is minimized without compromising the effectiveness of the method. This model has been incorporated in the GAUSSIAN 70 programs, and sample calculations, using the STO-3G and STO-6G minimum basis sets, are reported for the orbital energies and equilibrium bond lengths of the ground states of N2, PN and P2.

ChemInform Abstract: Dendrimeric Hyperbranched Alkylaromatic Polyradicals with Mesoscopic Dimensions and High-Spin Ground States

ChemInform ◽  
2010 ◽  
Vol 25 (11) ◽  
pp. no-no
Author(s):  
N. VENTOSA ◽  
D. RUIZ ◽  
C. ROVIRA ◽  
J. VECIANA
Keyword(s):  
High Spin ◽  
Ground States

Bond order-bond length relationships in conjugated hydrocarbons - the microwave spectrum and structure of 3,4-dimethylenecyclobutene

1983 ◽  
Vol 36 (4) ◽  
pp. 639 ◽  
Author(s):  
RD Brown ◽  
PD Godfry ◽  
BT Hart ◽  
AL Ottrey ◽  
M Onda ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Ab Initio ◽  
Bond Length ◽  
Bond Order ◽  
Microwave Spectrum ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Bond Orders ◽  
Bond Lengths ◽  
Typical Error

The microwave spectrum of the benzene isomer 3,4-dimethylenecyclobutene including spectra of all possible single 13C-substituted and sufficient singly and doubly D-substituted species to give a complete r5 geometry, have been measured and analysed. An estimate of the re geometry has also been derived. The additional precise CC bond lengths obtained for an unsubstituted, conjugated hydrocarbon enable us to examine bond order-bond length relationships more thoroughly than has previously been possible. The CC bond lengths exhibit a noticeably better correlation with SCFMO bond orders than with simple H�ckel bond orders. Further confirmatory measurements of the dipole moment of dimethylenecyclobutene have been made. Ab initio molecular orbital calculations using a 6-31G basis set give an optimized geometry with CC bond lengths within 2 pm of the r5 values. The computed dipole moment agrees almost exactly with experiment but a corresponding calculation on fulvene is discrepant with experiment by 0.16 D, which is probably a more typical error.

Redox Pairs of Diiron and Iron–Cobalt Complexes with High-Spin Ground States

2016 ◽  
Vol 55 (19) ◽  
pp. 9725-9735 ◽  
Author(s):  
Deanna L. Miller ◽  
Randall B. Siedschlag ◽  
Laura J. Clouston ◽  
Victor G. Young ◽  
Yu-Sheng Chen ◽  
...  
Keyword(s):  
High Spin ◽  
Ground States ◽  
Cobalt Complexes ◽  
Iron Cobalt
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