Correlation diagram, for molecular orbitals

Figure 2. Correlation diagram for molecular orbitals in coordination complexes with Oh symmmetry and with Dih symmetry. Only the principal correlation lines are shown and the g states arising from the ligand or and ir orbitals are omitted for simplicity...

Woodward and Hoffmann had been privately informed of the method of correlation diagrams 3> and published in the same issue of the same journal a study of concerted intermolecular cycloaddition reactions, for which selection rules were established by means of correlation diagrams for molecular orbitals 4>. 

Fig. 10. Correlation diagram for molecular orbitals for two ethylenes and cyclobutane...

The respective term symbols X (electronic ground state) and A were first proposed [11, 12] in view of the Walsh [13] correlation diagram for molecular orbitals of the valence electrons of AHg molecules. The orbitals la (or lOg for the linear arrangement), Ibg (or lou), 2ai (or l7cj, and 1bi (or all for valence-electron numbering) then yielded the electronic configurations of the seven valence electrons of PHg as follows ... 

A correlation diagram for molecular orbitals involved in this rearrangement is given below ... 

FIGURE 6.16 Correlation diagrams for second-period diatomic molecules, (a) Correlation diagram and molecular orbitals calculated for N2. (b) Correlation diagram and molecular orbitals calculated for F2. 

The book opens with an introduction (Chapter 1), which, besides providing background information needed for appreciating different types of pericyclic reactions, outlines simple ways to analyze these reactions using orbital symmetry correlation diagram, frontier molecular orbital (FMO), and perturbation molecular orbital (PMO) methods. This chapter also has references to important published reviews and articles. 

Fig. 17. Molecular orbital energy and correlation diagram for Ll2[MeGaGaMe] with energies in eV [40]...

Molecular orbital (MO) correlation diagrams, for cycloaromatization reactions, 7-9, 8/... 

Fig. 9. Orbital correlation diagram for Dth B4H48-, BsHs , and 0>, BeHe ". (MO, molecular orbitals.)...

Fig. 6. Orbital correlation diagram for the DHP-cis-stilbene conrotatory path. R is the C(4a) — C(4b) separation. The dotted line indicates the ground state occupancy limit. The molecular orbitals were computed by the Extended Hiickel method )...

If we imagine the nuclei to be forced together to = 0, the wave function Is A + Iss will approach, as a limit, a charge distribution around the united atom that has neither radial nor angular nodal planes. This limiting charge distribution has the same symmetry as the Is orbital on the united atom, Helium. On the other hand, the combination Isa Iss has a nodal plane perpendicular to the molecular axis at all intemuclear separations. Hence its limit in the united atom has the symmetry properties of a 2p orbital. A simple correlation diagram for this case is ... 

Fig. 8. Molecular orbital correlation diagram for H2 D2 - 2 HD assuming D2h symmetry throughout the reaction.

FIGURE 1. Correlation diagram for the head-to-tail dimerization reaction allowing for reduction in orbital symmetry. S and A designate a molecular orbital as symmetric or antisymmetric with respect to the C2 axis perpendicular to the plane of the page. Reprinted with permission from Ref. 186. Copyright (1992) American Chemical Society... 

Figure 4 Molecular orbital correlation diagram for the ortho addition of benzene to ethene. A plane of symmetry (a) is retained during the transition from benzene plus ethene to bicyclo[4.2.0]octa-2,4-diene.

From the orbital correlation diagram derived by Bryce-Smith [38], it was deduced that the ortho cycloaddition is forbidden from the lowest excited singlet state of benzene and the ground state of ethene. Van der Hart et al. [189] have constructed molecular orbital and state correlation diagrams for the ortho photocycloaddition of benzene to ethene. The molecular orbital correlation diagram differs from that given by Bryce-Smith, because natural correlations have been used. From a topological point of view, it seems less desirable to correlate the tt... 

Figure 7 Natural molecular orbital correlation diagram for the ortho addition of benzene...

FIGURE 5-12 Correlation Diagram for Homonuclear Diatomic Molecular Orbitals. 

FIGURE 6.10 Correlation diagram for first-period diatomic molecules. Blue arrows indicate the electron filling for the H2 molecule. All of the atomic electrons are pooled and used to fill the molecular orbitals using the aufbau principle. In the molecules, electrons are no longer connected to any particular atom. 

Molecular orbital correlation diagrams for heteronuclear diatomics start with the energy levels of the more electronegative atom displaced downward, because... 

FIGURE 6.47 (a) Ball-and-stick model (bottom) and molecular orbitals for bent triatomic molecules. The central atom has three sp hybrid orbitals (not shown) that would lie In the plane of the molecule. From the three orbitals perpendicular to this plane, three 77 orbitals can be constructed. (b) Correlation diagram for the 77 orbitals. 

Fig. 12.2. Occupied molecular orbitals for D3h and C4VPH5 with the correlation diagram for the Berry pseudorotation transformation...

Molecular Orbital Correlation Diagram for o Bond Metathesis... 

Figure 33 shows molecular orbital correlation diagrams for the disrotatory (51) and conrotatory (52) electrocyclic ring opening pathways for cyclobutene. With a total of four... 

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