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In the simple MO diagram of H 2 O, the 2s orbital of oxygen is mixed with the premixed hydrogen orbitals, forming a new bonding (2a 1) and antibonding orbital (4a 1). Similarly, the 2p orbital (b 1) and the other premixed hydrogen 1s orbitals (b 1) are mixed to make bonding orbital 1b 1 and antibonding orbital 2b 1. The two remaining 2p ...
In hydrogen fluoride (HF), the hydrogen 1s orbital can mix with fluorine 2p z orbital to form a sigma bond because experimentally the energy of 1s of hydrogen is comparable with 2p of fluorine. The HF electron configuration 1σ 2 2σ 2 3σ 2 1π 4 reflects that the other electrons remain in three lone pairs and that the bond order is 1.
An ubiquitous example of a hydrogen bond is found between water molecules. In a discrete water molecule, there are two hydrogen atoms and one oxygen atom. The simplest case is a pair of water molecules with one hydrogen bond between them, which is called the water dimer and is often used as a model system. When more molecules are present, as is ...
Added orbital diagrams for molecular orbitals. 16:49, 21 May 2015: 2,020 × 1,070 (138 KB) Officer781: 2pz MO in wrong orientation relative to the other orbitals per the LCAO notation. 16:40, 21 May 2015: 2,020 × 1,070 (138 KB) Officer781: Moved 2s orbital higher in energy as that MO has more hydrogen admixture.
Although hydrogen bonding is a relatively weak attraction compared to the covalent bonds within the water molecule itself, it is responsible for several of the water's physical properties. These properties include its relatively high melting and boiling point temperatures: more energy is required to break the hydrogen bonds between water molecules.
The three hydrogen atoms in the molecule form an equilateral triangle, with a bond length of 0.90 Å on each side. The bonding among the atoms is a three-center two-electron bond, a delocalized resonance hybrid type of structure. The strength of the bond has been calculated to be around 4.5 eV (104 kcal/mol). [15]
Two electrons fill the lower-energy bonding orbital, σ g (1s), while the remaining two fill the higher-energy antibonding orbital, σ u *(1s). Thus, the resulting electron density around the molecule does not support the formation of a bond between the two atoms; without a stable bond holding the atoms together, the molecule would not be ...
For the simplest AH 2 molecular system, Walsh produced the first angular correlation diagram by plotting the ab initio orbital energy curves for the canonical molecular orbitals while changing the bond angle from 90° to 180°. As the bond angle is distorted, the energy for each of the orbitals can be followed along the lines, allowing a quick ...