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基于醇和烯的挫折的易斯对的设计,以促进芳香性:DFT和机器学习的联合研究

  • 0School of Science and Engineering, The Chinese University of Hong Kong, Shenzhen, Guangdong 518172, China.
Inorganic Chemistry +

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2025年九月3日

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Exceptions to the Octet Rule 02:55

29.6K

Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:


Odd-electron molecules have an odd number of valence electrons and therefore have an unpaired electron.
Electron-deficient molecules have a central atom with fewer electrons than needed for a noble gas configuration.
Hypervalent molecules have a central atom that has more electrons than needed for a noble gas configuration.


Odd-electron...

VSEPR Theory and the Effect of Lone Pairs 04:01

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Effect of Lone Pairs of Electrons on Molecule Geometry

It is important to note that electron-pair geometry around a central atom is not the same thing as its molecular structure. Molecular structure describes the location of the atoms, not the electrons. The geometry that includes all electron pairs is the electron-pair geometry. The electron-pair geometries describe all regions where electrons are located, bonds as well as lone pairs. The structure that includes only the placement of the...

Lewis Structures of Molecular Compounds and Polyatomic Ions 02:54

37.1K

To draw Lewis structures for complicated molecules and molecular ions, it is helpful to follow a step-by-step procedure as outlined:


Determine the total number of valence (outer shell) electrons. For cations, subtract one electron for each positive charge. For anions, add one electron for each negative charge.
Draw a skeleton structure of the molecule or ion, arranging the atoms around a central atom. (Generally, the least electronegative element should be placed in the center.) Connect...

Resonance 02:52

55.6K

The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N-O and N=O bonds. 



If nitrite ions do indeed contain a single and a double bond, the two bond lengths are expected to be different. A double bond between two atoms is shorter (and stronger) than a single bond between the same two atoms. However, experiments show that both N–O bonds in NO2− have the same strength and length, and are identical...

Electrophilic Aromatic Substitution: Nitration of Benzene 01:20

6.4K

The nitration of benzene is an example of an electrophilic aromatic substitution reaction. It involves the formation of a very powerful electrophile, the nitronium ion, which is linear in shape. The reaction occurs through the interaction of two strong acids, sulfuric and nitric acid.

Sulfuric acid is stronger and protonates the nitric acid on the hydroxyl group, followed by loss of water molecule, generating the nitronium ion.

The nitronium ion acts as an electrophile that reacts with...

Predicting Molecular Geometry 02:27

35.9K

VSEPR Theory for Determination of Electron Pair Geometries

The following procedure uses VSEPR theory to determine the electron pair geometries and the molecular structures:


Write the Lewis structure of the molecule or polyatomic ion.
Count the number of electron groups (lone pairs and bonds) around the central atom. A single, double, or triple bond counts as one region of electron density.
Identify the electron-pair geometry based on the number of electron groups: linear, trigonal planar,...