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Interaction diagram construction

In this section, we return to MO theory and apply it to heteronuclear diatomic molecules. In each of the orbital interaction diagrams constructed in Section 1.13 for homonuclear diatomics, the resultant MOs contained equal contributions from each atomic orbital involved. This is represented in equation 1.27 for the bonding MO in H2 by the fact that each of the wavefunctions -tpi and contributes equally to ipuOi the representations of the MOs in H2 (Figure... [Pg.41]

The construction of the pair of (bond orbitals is carried out by combining a carbon hybrid with the Is orbital on hydrogen in a manner similar to the construction of the CC bond orbitals. The interaction diagram is shown below in Fig. 3. The bonding orbital is occupied by the two bond electrons. These two... [Pg.4]

The photocycloaddition of two identical olefins is allowed to be a concerted [27TS+2 s] reaction according to the Woodward-Hoffman 57> rules if the factor of excited state spin multiplicity is ignored. The construction of a simple interaction diagram, Fig. 7, with arbitrary... [Pg.165]

Scenarios. Construct scenarios and storyboards of the projected use of the system, starting from a known initial state. Pay particular attention to cases where the system s dealings with one object affect those with another, and cover interleavings of these in a scenario. Create interaction diagrams for the scenarios, combining scenario narrative with the diagrams the interaction diagrams can depict directed arrows or joint action... [Pg.614]

The ethane molecule can be constructed by union of two pyramidal methyl radical fragments. The interaction diagram is shown in Fig. 16 and the key stabilizing orbital interactions are depicted below. [Pg.54]

Consider the molecule 1-fluoropropane dissected in the manner shown below. First, we consider the sigma nonbonded interaction between methyl and fluorine and we construct the group MO s of the CH3—F fragment as shown by the interaction diagram of Fig. 19. [Pg.59]

We now proceed to the next case in which the substituents consist of a donor and acceptor. The specific molecule will be 1,2-difluoro-dicyanoethylene. Following the previous procedure, the group MO s of the substituents and the ethylene -n and 7r MO s are used to construct the MO s of the composite system. The interaction diagrams are shown in Fig. 25. The results are analogous to the previous example except for the additional stabilizing interactions which will also favor the cis isomer. Consequently, the cis isomer is expected to be the most stable isomer. [Pg.79]

Dimethyl ether can be dissected in the manner indicated below for the Css conformation and the interaction diagrams for the Css and Cee conformations can be constructed as shown in Fig. 28 ... [Pg.86]

The pi MO s of this system can then be constructed from the pi group MO s spanning the two X groups in a cis or tram conformation and the cis or tram pi MO manifolds of the butadienic fragment. These constructions are illustrated by means of the interaction diagram of Fig. 33. Proceeding as before we now compare the stabilizing interactions for the cis and tram conformations. [Pg.104]

Having carefully constructed the interaction diagram for the carbonyl group in Figure 3.21, we must now interpret it. We first make note of the frontier orbitals. [Pg.65]

Structures. The methyl radical is planar and has D symmetry. Probably all other carbon-centerd free radicals with alkyl or heteroatom substituents are best described as shallow pyramids, driven by the necessity to stabilize the SOMO by hybridization or to align the SOMO for more efficient pi-type overlap with adjacent bonds. The planarity of the methyl radical has been attributed to steric repulsion between the H atoms [138]. The C center may be treated as planar for the purpose of constructing orbital interaction diagrams. [Pg.110]

In non-simply connected transformations, it is not possible to construct the interaction diagram by the procedure of simple union of components at their ends. Processes of this type are nevertheless subject to analysis. Orbital correlation diagrams may still be constructed, using the symmetry or, if the symmetry does not offer sufficient guidance, as would be the case if no element bisects bonds being formed or broken, by tracing each individual orbital through the reaction in such a way as to preserve its nodal structure. [Pg.615]

The previous sections have shown that one can work back from band structures and densities of states to local chemical actions—electron transfer and bond formation. It may still seem that the qualitative construction of surface-adsorbate or sublattice-sublattice orbital interaction diagrams in the forward direction is difficult. There are all these orbitals. How to estimate their relative interaction ... [Pg.107]


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See also in sourсe #XX -- [ Pg.62 , Pg.63 , Pg.64 ]

See also in sourсe #XX -- [ Pg.62 , Pg.63 , Pg.64 ]




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Interaction diagram

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