Nature of the Metal-Carbon Triple Bond. A Reevaluation of the M.tplbond.C Stretching Frequency and Force Constant

1994 ◽  
Vol 116 (21) ◽  
pp. 9793-9794 ◽  
Author(s):  
Joseph Manna ◽  
Raymond J. Kuk ◽  
Richard F. Dallinger ◽  
Michael D. Hopkins
Keyword(s):  
Force Constant ◽  
Triple Bond

Comments on the paper by A. D. Walsh

1951 ◽  
Vol 207 (1088) ◽  
pp. 30-31 ◽  
Keyword(s):  
Carbon Atom ◽  
Force Constant ◽  
Triple Bond ◽  
The Other ◽  
Carbon Nucleus ◽  
Nucleus Plus ◽  
The Difference ◽  
Effective Attraction

I agree very much with Dr Walsh that a satisfactory knowledge of effective atomic electronegativities is very important and that we should concentrate on obtaining such knowledge. The effective electronegativity of an atom varies, of course, in different circumstances. This appears to be the explanation of the difference in strength (length and force constant) of the C—H bonds in methane and acetylene. The effective attraction of the carbon atom for the electrons in a C—H bond in methane is a resultant of the attraction of the carbon nucleus plus Is core and the repulsion of the electrons associated with the other three C—H bonds. In acetylene the effective attraction of the carbon atom for the electrons in the C—H bond is the resultant of the attraction of the nucleus plus core and the repulsion of the electrons in the triple bond. Because these last six electrons are drawn away into the triple bond on the far side of the carbon atom from the C—H bond it seems that their repulsion on the electrons in the C—H bond is less than that of the six electrons in the three other C—H bonds in methane which are relatively nearer.

scholarly journals The boron–boron triple bond? A thermodynamic and force field based interpretation of the N-heterocyclic carbene (NHC) stabilization procedure

2015 ◽  
Vol 6 (2) ◽  
pp. 1199-1205 ◽  
Author(s):  
R. Köppe ◽  
H. Schnöckel
Keyword(s):  
Force Field ◽  
Force Constant ◽  
Triple Bond ◽  
Stabilization Procedure

From thermodynamic and force constant discussion a new description of bonding of B2(NHC)2 (NHC = N-heterocyclic carbene C3N2H2(C6H3Pri2-2,6)2) as NHCBBNHC rather than NHC→BB←NHC is given.

Stretching Frequency and Force Constant of the Tungsten-Carbon Triple Bond

1978 ◽  
Vol 17 (1) ◽  
pp. 50-51 ◽  
Author(s):  
Ernst Otto Fischer ◽  
Nguyen Quy Dao ◽  
Wolfgang Rainer Wagner
Keyword(s):  
Force Constant ◽  
Triple Bond

Effect of Inner and Outer Wheels Driving Force Control on Small Electric Vehicle

2020 ◽  
Vol 17 (4) ◽  
pp. 8246-8254
Author(s):  
K. Shibazaki ◽  
H. Nozaki
Keyword(s):  
Control System ◽  
Angular Velocity ◽  
Electric Vehicle ◽  
Force Constant ◽  
Force Control ◽  
Driving Force ◽  
Vehicle Control ◽  
Steering Angle ◽  
Force Control System ◽  
The Difference

In this study, in order to improve steering stability during turning, we devised an inner and outer wheel driving force control system that is based on the steering angle and steering angular velocity, and verified its effectiveness via running tests. In the driving force control system based on steering angle, the inner wheel driving force is weakened in proportion to the steering angle during a turn, and the difference in driving force is applied to the inner and outer wheels by strengthening the outer wheel driving force. In the driving force control (based on steering angular velocity), the value obtained by multiplying the driving force constant and the steering angular velocity,  that differentiates the driver steering input during turning output as the driving force of the inner and outer wheels. By controlling the driving force of the inner and outer wheels, it reduces the maximum steering angle by 40 deg and it became possible to improve the cornering marginal performance and improve the steering stability at the J-turn. In the pylon slalom it reduces the maximum steering angle by 45 deg and it became possible to improve the responsiveness of the vehicle. Control by steering angle is effective during steady turning, while control by steering angular velocity is effective during sharp turning. The inner and outer wheel driving force control are expected to further improve steering stability.

Bonded Force Constant Derivation of Lysine-Arginine Cross-linked Advanced Glycation End-Products

2018 ◽  
Author(s):  
Anthony Nash ◽  
Nora H de Leeuw ◽  
Helen L Birch
Keyword(s):  
Molecular Dynamics ◽  
Force Constant ◽  
Computational Study ◽  
Force Constants ◽  
Quantum Mechanical ◽  
Advanced Glycation ◽  
Partial Charges ◽  
Cross Links ◽  
Complete Set ◽  
Dynamics Simulations

<div> <div> <div> <p>The computational study of advanced glycation end-product cross- links remains largely unexplored given the limited availability of bonded force constants and equilibrium values for molecular dynamics force fields. In this article, we present the bonded force constants, atomic partial charges and equilibrium values of the arginine-lysine cross-links DOGDIC, GODIC and MODIC. The Hessian was derived from a series of <i>ab initio</i> quantum mechanical electronic structure calculations and from which a complete set of force constant and equilibrium values were generated using our publicly available software, ForceGen. Short <i>in vacuo</i> molecular dynamics simulations were performed to validate their implementation against quantum mechanical frequency calculations. </p> </div> </div> </div>

On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln=La-Lu)

2019 ◽  
Author(s):  
Hassan Harb ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Triple Bond ◽  
Density Functional ◽  
Valence Electron ◽  
Density Functional Theory Calculations ◽  
Electron Configuration ◽  
Functional Theory ◽  
Key Species ◽  
Pi Orbitals ◽  
Lanthanide Hydroxide ◽  
Linear Geometry

Lanthanide hydroxides are key species in a variety of catalytic processes and in the preparation of corresponding oxides. This work explores the fundamental structure and bonding of the simplest lanthanide hydroxide, LnOH (Ln=La-Lu), using density functional theory calculations. Interestingly, the calculations predict that all structures of this series will be linear. Furthermore, these results indicate a valence electron configuration featuring an occupied sigma orbital and two occupied pi orbitals for all LnOH compounds, suggesting that the lanthanide-hydroxide bond is best characterized as a covalent triple bond.

On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln=La-Lu)

2019 ◽  
Author(s):  
Hassan Harb ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Triple Bond ◽  
Density Functional ◽  
Valence Electron ◽  
Density Functional Theory Calculations ◽  
Electron Configuration ◽  
Functional Theory ◽  
Key Species ◽  
Pi Orbitals ◽  
Lanthanide Hydroxide ◽  
Linear Geometry

Lanthanide hydroxides are key species in a variety of catalytic processes and in the preparation of corresponding oxides. This work explores the fundamental structure and bonding of the simplest lanthanide hydroxide, LnOH (Ln=La-Lu), using density functional theory calculations. Interestingly, the calculations predict that all structures of this series will be linear. Furthermore, these results indicate a valence electron configuration featuring an occupied sigma orbital and two occupied pi orbitals for all LnOH compounds, suggesting that the lanthanide-hydroxide bond is best characterized as a covalent triple bond.

RAMAN SPECTRA OF TITANIUM DI-, TRI-, AND TETRA-CHLORIDES

2001 ◽  
Vol 15 (28n30) ◽  
pp. 3865-3868 ◽  
Author(s):  
H. MIYAOKA ◽  
T. KUZE ◽  
H. SANO ◽  
H. MORI ◽  
G. MIZUTANI ◽  
...  
Keyword(s):  
Force Constant ◽  
Raman Spectra ◽  
Normal Mode ◽  
Raman Band ◽  
Normal Mode Analysis ◽  
Force Constants ◽  
Mode Analysis ◽  
Oxidation Number

We have obtained the Raman spectra of TiCl n (n= 2, 3, and 4). Assignments of the observed Raman bands were made by a normal mode analysis. The force constants were determined from the observed Raman band frequencies. We have found that the Ti-Cl stretching force constant increases as the oxidation number of the Ti species increases.

scholarly journals Isolation of Neutral, Mono‐, and Dicationic B 2 P 2 Rings by Diphosphorus Addition to a Boron−Boron Triple Bond

2021 ◽  
Author(s):  
Tobias Brückner ◽  
Felipe Fantuzzi ◽  
Tom E. Stennett ◽  
Ivo Krummenacher ◽  
Rian D. Dewhurst ◽  
...  
Keyword(s):  
Triple Bond
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