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In the water molecule for example, ab initio calculations show bonding character primarily in two molecular orbitals, each with electron density equally distributed among the two O-H bonds. The localized orbital corresponding to one O-H bond is the sum of these two delocalized orbitals, and the localized orbital for the other O-H bond is their ...
In chemistry, a molecular orbital (/ ɒr b ə d l /) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region.
The resulting bonding orbital has its electron density in the shape of two lobes above and below the plane of the molecule. The orbital is not symmetric around the molecular axis and is therefore a pi orbital. The antibonding pi orbital (also asymmetrical) has four lobes pointing away from the nuclei.
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 orbitals are unmixed.
Shape of water molecule showing that the real bond angle 104.5° deviates from the ideal sp 3 angle of 109.5°. In chemistry, Bent's rule describes and explains the relationship between the orbital hybridization and the electronegativities of substituents. [1] [2] The rule was stated by Henry A. Bent as follows: [2]
On the other hand, there are only three outer atoms. This is referred to as an AX 3 E type molecule because the lone pair is represented by an E. [1]: 410–417 By definition, the molecular shape or geometry describes the geometric arrangement of the atomic nuclei only, which is trigonal-pyramidal for NH 3. [1]: 410–417
Molecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths , bond angles , torsional angles and any other geometrical parameters that determine the position of each atom.
Walsh diagrams in conjunction with molecular orbital theory can also be used as a tool to predict reactivity. By generating a Walsh Diagram and then determining the HOMO/LUMO of that molecule, it can be determined how the molecule is likely to react. In the following example, the Lewis acidity of AH 3 molecules such as BH 3 and CH 3 + is predicted.