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H 2 1sσ* antibonding molecular orbital. In theoretical chemistry, an antibonding orbital is a type of molecular orbital that weakens the chemical bond between two atoms and helps to raise the energy of the molecule relative to the separated atoms.
In chemistry, sigma bonds (σ bonds) or sigma overlap are the strongest type of covalent chemical bond. [1] They are formed by head-on overlapping between atomic orbitals along the internuclear axis. Sigma bonding is most simply defined for diatomic molecules using the language and tools of symmetry groups. In this formal approach, a σ-bond is ...
These orbitals and typically given the notation σ (sigma bonding), π (pi bonding), n (occupied nonbonding orbital, "lone pair"), p (unoccupied nonbonding orbital, "empty p orbital"; the symbol n* for unoccupied nonbonding orbital is seldom used), π* (pi antibonding), and σ* (sigma antibonding). (Woodward and Hoffmann use ω for nonbonding ...
The d xy, d xz and d yz orbitals remain non-bonding orbitals. Some weak bonding (and anti-bonding) interactions with the s and p orbitals of the metal also occur, to make a total of 6 bonding (and 6 anti-bonding) molecular orbitals [7] Ligand-Field scheme summarizing σ-bonding in the octahedral complex [Ti(H 2 O) 6] 3+.
The bond order, or number of bonds, of a molecule can be determined by combining the number of electrons in bonding and antibonding molecular orbitals. A pair of electrons in a bonding orbital creates a bond, whereas a pair of electrons in an antibonding orbital negates a bond.
Alternatively, sigma hole pair interactions can be conceptualized in terms of the mixing of molecular orbitals. The occupied sigma bonding orbital associated with the bond would give rise to a corresponding unoccupied sigma antibonding orbital lying on the opposite face of the atom. Mixing between the antibonding orbital and the occupied ...
Bond order is the number of chemical bonds between a pair of atoms. The bond order of a molecule can be calculated by subtracting the number of electrons in anti-bonding orbitals from the number of bonding orbitals, and the resulting number is then divided by two. A molecule is expected to be stable if it has bond order larger than zero.
One alternative to the steric hindrance explanation is based on hyperconjugation as analyzed within the Natural Bond Orbital framework. [29] [30] [31] In the staggered conformation, one C-H sigma bonding orbital donates electron density to the antibonding orbital of the other C-H bond. The energetic stabilization of this effect is maximized ...