A new proposal for the electronic structure of carbon monoxide

2021 ◽  
Vol 34 (2) ◽  
pp. 193-200
Author(s):  
Stephan J. G. Gift
Keyword(s):  
Carbon Monoxide ◽  
Electronic Structure ◽  
Carbon Atom ◽  
Electronic Structures ◽  
Lone Electron Pair ◽  
Electron Pair ◽  
Cyanide Ion ◽  
Electron Transfer Mechanism ◽  
Pi Bonds ◽  
Sigma Bond

A new proposal for the electronic structure of carbon monoxide CO is presented. The approach involves the creation of an additional half-filled 2p orbital in the oxygen atom by the transfer of an electron from the filled 2p orbital to one of two half-filled hybridized <mml:math display="inline"> <mml:mrow> <mml:mn>2</mml:mn> <mml:mi>s</mml:mi> <mml:msub> <mml:mi>p</mml:mi> <mml:mi>z</mml:mi> </mml:msub> </mml:mrow> </mml:math> orbitals in the carbon atom. The result is a triple bond comprising one sigma bond and two pi bonds between C and O strengthened by an ionic bond contribution. The proposed structure accounts for many unusual features of the molecule CO including the observed direction of the dipole moment, which is considered anomalous based on the concept of electronegativity of the constituent atoms as well as the increased bond dissociation energy compared with isoelectronic nitrogen <mml:math display="inline"> <mml:mrow> <mml:msub> <mml:mi>N</mml:mi> <mml:mn>2</mml:mn> </mml:msub> </mml:mrow> </mml:math> . It also provides a basis for the CO molecule being a stable ligand combining with transition metals using the lone electron pair in the filled <mml:math display="inline"> <mml:mrow> <mml:mn>2</mml:mn> <mml:mi>s</mml:mi> <mml:msub> <mml:mi>p</mml:mi> <mml:mi>z</mml:mi> </mml:msub> </mml:mrow> </mml:math> orbital of the carbon atom. The electron transfer mechanism is effectively applied to the isoelectronic compound boron monofluoride BF and predicts properties of the undetected isoelectronic molecule BeNe. Finally, the method proposes new electronic structures for the cyanide ion <mml:math display="inline"> <mml:mrow> <mml:mi>C</mml:mi> <mml:msup> <mml:mi>N</mml:mi> <mml:mo>−</mml:mo> </mml:msup> </mml:mrow> </mml:math> which resolves the long-standing puzzle of “charge reversal” on the molecule and the carbon monofluoride ion <mml:math display="inline"> <mml:mrow> <mml:mi>C</mml:mi> <mml:msup> <mml:mi>F</mml:mi> <mml:mo>+</mml:mo> </mml:msup> </mml:mrow> </mml:math> .

On the Structure of Tri- and Tetrahydroxolead(II) Complex Anions

2008 ◽  
Vol 73 (1) ◽  
pp. 59-72 ◽  
Author(s):  
Stanislava Šoralová ◽  
Martin Breza
Keyword(s):  
Hydrogen Bonds ◽  
Electronic Structures ◽  
Steric Effect ◽  
Lone Electron Pair ◽  
Electron Pair ◽  
Conformational Isomers ◽  
Conformational Isomer ◽  
Complex Anions

Optimal geometries and corresponding electronic structures of various [Pb(OH)3]- and [Pb(OH)4]2- conformational isomers are investigated by the B3LYP and MP2 treatments. Unlike highly symmetric [Pb(OH)3]- structure (C3 symmetry), the most stable [Pb(OH)4]2- conformational isomer has only C2 symmetry. Hydrogen bonds exhibit a lower influence on the stereochemistry of lead(II) hydroxocomplexes in comparison with the steric effect of the Pb(II) lone electron pair. The picture of the Pb(II) lone electron pair cannot explain the lowered symmetry of isolated [Pb(OH)4]2- complexes with four equivalent hydrogen bonds.

scholarly journals Electronic Structure of n-Cycloparaphenylenes Directly Observed by Photoemission Spectroscopy

2021 ◽  
Author(s):  
Kaname Kanai ◽  
Takuya Inoue ◽  
Takaya Furuichi ◽  
Kaito Shinoda ◽  
Takashi Iwahashi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Photoemission Spectroscopy ◽  
Cyclic Structure ◽  
Visible Absorption ◽  
X Ray ◽  
Inverse Photoemission

A series of n-cycloparaphenylenes ([n]CPP) were studied by ultraviolet photoemission, inverse photoemission, ultraviolet-visible absorption, and X-ray photoemission spectroscopy to detect their unique electronic structures. [n]CPP has a cyclic structure in...

Electronic structure engineering of single atomic Ru by Ru nanoparticles to enable enhanced activity for alkaline water reduction

2019 ◽  
Vol 7 (33) ◽  
pp. 19531-19538 ◽  
Author(s):  
Qi Hu ◽  
Guomin Li ◽  
Xiaowan Huang ◽  
Ziyu Wang ◽  
Hengpan Yang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electronic Structures ◽  
Alkaline Water ◽  
Water Reduction ◽  
Ru Nanoparticles ◽  
Enhanced Activity ◽  
Structure Engineering

The electronic structures of single atomic Ru (SA-Ru) were suitably optimized by nearby Ru NPs for boosting the hydrogen evolution reaction (HER) over SA-Ru.

scholarly journals Electronic Structure Study of Divanadium Complexes with Rigid Covalent Coordination: Potential Molecular Qubits with Slow Spin Relaxation

2021 ◽  
Author(s):  
Stephen Sproules
Keyword(s):  
Electronic Structure ◽  
Spin Relaxation ◽  
Ground State ◽  
Electronic Structures ◽  
Structure Study ◽  
Ligand Shell

The electronic structures of homovalent [V2(μ-S2)2(R2dtc)4] (R = Et, iBu) and mixed-valent [V2(μ-S2)2(R2dtc)4]+ are reported here. The soft-donor, eight-coordinate ligand shell combined with the fully delocalised ground state provides a...

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.

scholarly journals Metal-Rich Metallaboranes: Synthesis, Structures and Bonding of Bi- and Trimetallic Open-Faced Cobaltaboranes

Inorganics ◽  
2021 ◽  
Vol 9 (4) ◽  
pp. 28
Author(s):  
Kriti Pathak ◽  
Chandan Nandi ◽  
Jean-François Halet ◽  
Sundargopal Ghosh
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Room Temperature ◽  
Electron Pair ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Cluster 2 ◽  
Cobalt Center

Synthesis, isolation, and structural characterization of unique metal rich diamagnetic cobaltaborane clusters are reported. They were obtained from reactions of monoborane as well as modified borohydride reagents with cobalt sources. For example, the reaction of [Cp*CoCl]2 with [LiBH4·THF] and subsequent photolysis with excess [BH3·THF] (THF = tetrahydrofuran) at room temperature afforded the 11-vertex tricobaltaborane nido-[(Cp*Co)3B8H10] (1, Cp* = η5-C5Me5). The reaction of Li[BH2S3] with the dicobaltaoctaborane(12) [(Cp*Co)2B6H10] yielded the 10-vertex nido-2,4-[(Cp*Co)2B8H12] cluster (2), extending the library of dicobaltadecaborane(14) analogues. Although cluster 1 adopts a classical 11-vertex-nido-geometry with one cobalt center and four boron atoms forming the open pentagonal face, it disobeys the Polyhedral Skeletal Electron Pair Theory (PSEPT). Compound 2 adopts a perfectly symmetrical 10-vertex-nido framework with a plane of symmetry bisecting the basal boron plane resulting in two {CoB3} units bridged at the base by two boron atoms and possesses the expected electron count. Both compounds were characterized in solution by multinuclear NMR and IR spectroscopies and by mass spectrometry. Single-crystal X-ray diffraction analyses confirmed the structures of the compounds. Additionally, density functional theory (DFT) calculations were performed in order to study and interpret the nature of bonding and electronic structures of these complexes.

Gaseous Cyclodextrin-closo-Dodecaborate Complexes ΧCD·[B12X12]2- (Χ = α, β, γ; X = F, Cl, Br, I): Electronic Structures and Intramolecular Interactions

2021 ◽  
Author(s):  
Yanrong Jiang ◽  
Qinqin Yuan ◽  
Wenjin Cao ◽  
Markus Rohdenburg ◽  
Marc C. Nierstenhöfer ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Supramolecular Chemistry ◽  
Inclusion Complexes ◽  
Electronic Structures ◽  
Systematic Investigation ◽  
Intramolecular Interactions ◽  
Fundamental Understanding

A fundamental understanding of cyclodextrin-closo-dodecaborate inclusion complexes has become of great interest in supramolecular chemistry. Herein, we report a systematic investigation on the electronic structure and intramolecular interactions of perhalogenated...

A 2D porous Pb-MOF based on 2-nitroimidazole: CO2 adsorption, electronic structure and luminescence

2021 ◽  
Author(s):  
Xiu-Yuan Li ◽  
Wang Ying-Bo ◽  
Song Yan ◽  
Xiang Dan ◽  
Chaozheng He
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Metal Ion ◽  
Co2 Adsorption ◽  
Metal Organic Framework ◽  
Porous Metal ◽  
Adsorption Sites ◽  
Porous Framework ◽  
Metal Organic ◽  
Gcmc Simulations

Abstract A new porous metal-organic framework, [Pb5(Ac)7(nIm)3]n (1), has been successfully synthesized by employing 2-nitroimidazole ligand and Pb2+ ion. 1 contains novel the ribbon-shaped Pb-O SBU and reveals a 2D porous framework with a 1D tubular channel. Moreover, 1 shows moderate adsorption uptake towards CO2 and luminescence properties from intraligand charge transfer. We further confirmed nitro group and metal ion are important adsorption sites by GCMC simulations, and the electronic structures of 1 was investigated.

Synthesis, Electronic Structure and Anti-Cancer Activity of the Phenyl Substituted Pyrazolo[1,5-a][1,3,5]triazines

2021 ◽  
Vol 25 ◽  
Author(s):  
Evgenia S. Veligina ◽  
Nataliya V. Obernikhina ◽  
Stepan G. Pilyo ◽  
Oleksiy D. Kachkovsky ◽  
Volodymyr S. Brovarets
Keyword(s):  
Electronic Transition ◽  
Lone Electron Pair ◽  
Electron Pair ◽  
Anti Cancer ◽  
Protein Molecules ◽  
Biological Affinity ◽  
Cancer Types ◽  
Derivatives Of ◽  
Cancer Activity

: Background: Synthesis of a series of 2-(dichloromethyl)pyrazolo[1,5- a][1,3,5]triazines was carried out and evaluated in vitro for their anticancer activity against a panel of 60 cell lines derived from nine cancer types. The joint quantum-chemical and experimental study of the influence of the extended πconjugated phenyl substituents on the electron structure of the pyrazolo[1,5-a][1,3,5]triazines as Pharmacophores were performed. It is shown that the decrease in the barriers to the rotation of phenyl substituents in compounds 1-7 possibly leads to an increase in the anti-cancer activity, which is in agreement with the change in the parameter biological affinity ϕ0. Analysis of the S0 → S1 electronic transitions (π→π*) of the pyrazolo[1,5-a][1,3,5]triazines shows that an increase in their intensity correlates with anti-cancer activity. Thus, the introduction of phenyl substituents increases the likelihood of investigated pyrazolo[1,5-a][1,3,5]triazines interacting with protein molecules (Biomolecule) by the π stacking mechanism. In both methyl and phenyl derivatives of pyrazolo[1,5-a][1,3,5]triazines, the second electronic transition includes the n-MO (the level of the lone electron pair in two-coordinated nitrogen atoms). The highest intensity of the η→π* electronic transition is observed in pyrazolo[1,5-a][1,3,5]triazine with pyridine residue, which does not exhibit anti-cancer activity, but exhibits antiviral activity [13]. It can be assumed that the possibility of the formation of [Pharmacophore-Biomolecule] complex by hydrogen bonding ([H-B]) mechanism with protein molecules increases.

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