Ethylene model

Select Open from the File menu and double click on Appendix B Move the cursor to any part of the ethylene model and click on it... 

Move the cursor to any part of the ethylene model, and click on it. 

The equilibrium geometry and three-center NBOs of the protonated ethylene model are displayed in Fig 3.97. The qualitative similarities to the diborane bridge bond (Fig. 3.93) are evident. Thus, the 7t—s model (cf. Fig. 3.91) may be considered a useful descriptive picture of three-center T-bond formation in diborane. 

The first calculation of the complete hydroformylation cycle with Rh-phosphine catalysts (substrate = ethylene, model ligand = PH3) was published in 1997 [3]. The QM methods used are HF and MP2, respectively (cf. Section 3.1.2.1). Hybrid DFT methods such as B3LYP [4], however, are more appropriate in terms of both accuracy and efficiency [5, 6] (cf. Section 3.1.2.1). Therefore, the same model system was recalculated [7] on the level B3LYP functional/DZVP basis set [8]/quasi-relativistic pseudopotentials on rhodium [9]. Since homologous Ir catalysts are interesting alternatives from an economic point of view [10], calculations with the central metal Ir were also made. This comparative treatment is supported by the experimental assumption of a common mechanism [11], which equals the Heck-Breslow mechanism of the cobalt-catalyzed reaction [12],... 

Initially, chain transfer was proposed to occur via associative displacement of the unsaturated polymer chain from an olefin hydride intermediate by monomer (Scheme 3A). The bulky ortho substituents were proposed to block axial approach of monomer and retard the rate of displacement. Alkyl ethylene model systems established that indeed exchange of... 

The expectation value of the bond-order operator is a measure of the strength of that bond, as illustrated by the simple example of ethylene. Modelling this by two TT-orbitals with two electrons shared between them it is easily shown that the bonding molecular orbital has a bond-order value of +1, while the antibonding molecular orbital has a bond-order value of —1. Thus, a larger bond-order value implies a stronger bond. 

Alexandridis P and Hatton T A 1995 Poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) blook oopolymer surfaotants in aqueous solutions and at interfaoes thermodynamios, struoture, dynamios, modeling Colloids Surf. A 96 1-46... 

We have just seen how to construct a TINKER input hie for ethylene. We shall now construct several new models and study their geometries. 

Execute QMOBAS and determine the energy levels (eigenvalues) for the ethylene, allyl. butadieiiyl. and penladienyl models. 

Within the predictive capabilities of the models, reactivity is given by bThe larger r- the more reactive the molecule (or ion or radical). Note that the tenriinal carbon atoms in buta-1,3-diene are predicted by Iltiekcl theoiy to be slightly more reactive than the carbon atoms in ethylene. Qualitative eoirelation with experience is seen fur sume alkenes and free radicals in Fig. 7-3,... 

Practice working with your Learning By Modeling software Construct molecular models of ethane ethylene and acetylene and compare them with respect to their geometry bond angles and C—H and C—C bond distances... 

We conclude this introduction to hydrocarbons by describing the orbital hybridization model of bonding m ethylene and acetylene parents of the alkene and alkyne families respectively... 

The structure of ethylene and the orbital hybridization model for its double bond were presented m Section 2 20 and are briefly reviewed m Figure 5 1 Ethylene is planar each carbon is sp hybridized and the double bond is considered to have a a component and a TT component The ct component arises from overlap of sp hybrid orbitals along a line connecting the two carbons the tt component via a side by side overlap of two p orbitals Regions of high electron density attributed to the tt electrons appear above and below the plane of the molecule and are clearly evident m the electrostatic potential map Most of the reactions of ethylene and other alkenes involve these electrons... 

Use Learning By Modeling to compare the calculated dipole moments of ethylene propene vinyl chloride and trans 1 chloropropene Unlike measured dipole moments the calculated ones do show the direction of the dipole moment How do the directions of the calculated dipole moments compare with those deduced by experimenf ... 

An sp hybridization model for the carbon-carbon triple bond was developed in Section 2 21 and is reviewed for acetylene in Figure 9 2 Figure 9 3 compares the electrostatic potential maps of ethylene and acetylene and shows how the second tr bond m acetylene causes a band of high electron density to encircle the molecule... 

View molecular models of dimethyl ether and ethylene oxide on Learning By Modeling Which one has the greater dipole moment Do the calculated dipole moments bear any relation ship to the observed boiling points (ethylene oxide +10°C dimethyl ether —25°C) d... 

Bonding m formaldehyde can be described according to an sp hybridization model analogous to that of ethylene (Figure 17 2) According to this model the carbon-... 

Moving into Appendix B and making ethylene the active model... 

Table 6.7 gives a few other examples of torsional barrier heights. That for ethylene is high, typical of a double bond, but its value is uncertain. The barriers for methyl alcohol and ethane are three-fold, which can be confirmed using molecular models, and fhose of toluene and nifromefhane are six-fold. The decrease in barrier heighf on going fo a higher-fold barrier is fypical. Rofafion abouf fhe C—C bond in toluene and fhe C—N bond in nifromefhane is very nearly free. 

Many simple systems that could be expected to form ideal Hquid mixtures are reasonably predicted by extending pure-species adsorption equiUbrium data to a multicomponent equation. The potential theory has been extended to binary mixtures of several hydrocarbons on activated carbon by assuming an ideal mixture (99) and to hydrocarbons on activated carbon and carbon molecular sieves, and to O2 and N2 on 5A and lOX zeoHtes (100). Mixture isotherms predicted by lAST agree with experimental data for methane + ethane and for ethylene + CO2 on activated carbon, and for CO + O2 and for propane + propylene on siUca gel (36). A statistical thermodynamic model has been successfully appHed to equiUbrium isotherms of several nonpolar species on 5A zeoHte, to predict multicomponent sorption equiUbria from the Henry constants for the pure components (26). A set of equations that incorporate surface heterogeneity into the lAST model provides a means for predicting multicomponent equiUbria, but the agreement is only good up to 50% surface saturation (9). 

An ethylene plant contains more than 300 equipment items. Traditionally, operators were trained at the site alongside experienced co-workers. With the advent of modem computers, the plant operation can be simulated on a real-time basis, and the results displayed on monitors (107). Computers are used in a modem plant to control the entire operation, eg, they are used to control the heaters and the recovery section (108). A weU-controUed plant is much more profitable than a poorly controlled plant. For the heaters, a model-based control system is gaining importance (109). Instead of simply controlling the coil outlet temperature (COT), severity is actually controlled. The measurement of severity (either or C H /CH ratio) requires on-line effluent... 

The first commercial fluidized bed polyeth)4eue plant was constructed by Union Carbide in 1968. Modern units operate at 100°C and 32 MPa (300 psig). The bed is fluidized with ethylene at about 0.5 m/s and probably operates near the turbulent fluidization regime. The excellent mixing provided by the fluidized bed is necessary to prevent hot spots, since the unit is operated near the melting point of the product. A model of the reactor (Fig. 17-25) that coupes Iduetics to the hydrodynamics was given by Choi and Ray, Chem. Eng. ScL, 40, 2261, 1985. 

In well-established processes, like ethylene oxidation to ethylene oxide, quality control tests for a routinely manufactured catalyst can be very simple if the test is developed on the basis of detailed kinetic studies and modeling of the performance in a commercial reactor. Tests must answer questions that influence the economics of the commercial process. The three most important questions are ... 

The model that best describes the mechanism is usually very complicated. For dynamic studies that require much more computation (and on a more limited domain) a simplified model may give enough information as long as the formalities of the Arrhenius expression and power law kinetics are incorporated. To study the dynamic behavior of the ethylene oxide reactor. 

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