A molecular orbital diagram, or MO diagram, is a qualitative descriptive tool explaining chemical bonding in molecules in terms of molecular orbital theory in general and the linear combination of atomic orbitals (LCAO) method in particular.[1][2][3] A fundamental principle of these theories is that as atoms bond to form molecules, a certain number of atomic orbitals combine to form the same number of molecular orbitals, although the electrons involved may be redistributed among the orbitals. This tool is very well suited for simple diatomic molecules such as dihydrogen, dioxygen, and carbon monoxide but becomes more complex when discussing even comparatively simple polyatomic molecules, such as methane. MO diagrams can explain why some molecules exist and others do not. They can also predict bond strength, as well as the electronic transitions that can take place.
^Clayden, Jonathan; Greeves, Nick; Warren, Stuart; Wothers, Peter (2001). Organic Chemistry (1st ed.). Oxford University Press. pp. 96–103. ISBN 978-0-19-850346-0.
^Organic Chemistry, Third Edition, Marye Anne Fox, James K. Whitesell, 2003, ISBN 978-0-7637-3586-9
^Organic Chemistry 3rd Ed. 2001, Paula Yurkanis Bruice, ISBN 0-13-017858-6
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A molecularorbitaldiagram, or MO diagram, is a qualitative descriptive tool explaining chemical bonding in molecules in terms of molecularorbital theory...
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atomic orbital is combined in the term. The coefficients are the weights of the contributions of the n atomic orbitals to the molecularorbital. The Hartree–Fock...
respect to those atoms. Antibonding orbitals are often labelled with an asterisk (*) on molecularorbitaldiagrams. In homonuclear diatomic molecules,...
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of orbitals. This adds up to a bond order of 2, meaning that there exists a double bond between the two carbon atoms. The molecularorbitaldiagram of...
two molecular fragments have similar frontier orbitals, the highest occupied molecularorbital (HOMO) and the lowest unoccupied molecularorbital (LUMO)...
sets are then used to describe molecularorbitals via the linear combination of atomic orbitals (LCAO) molecularorbital method ansatz. A common type of...
mixed to make bonding orbital 1b1 and antibonding orbital 2b1. The two remaining 2p orbitals are unmixed. While this simple MO diagram does not provide four...
the nitric oxide molecularorbitaldiagram which has a nitrogen-centered radical residing in the degenerate px/py based molecularorbital and a lone pair...
has symmetry group D2h, and its highest occupied molecularorbital (HOMO) is the bonding pi orbital which forms a basis for its irreducible representation...
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very small and has a very similar radius to the 2s shell, facilitating orbital hybridisation. It also results in very large electrostatic forces of attraction...
chemistry, the bonding orbital is used in molecularorbital (MO) theory to describe the attractive interactions between the atomic orbitals of two or more atoms...
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