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Indicators02:39

Indicators

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Certain organic substances change color in dilute solution when the hydronium ion concentration reaches a particular value. For example, phenolphthalein is a colorless substance in any aqueous solution with a hydronium ion concentration greater than 5.0 × 10−9 M (pH < 8.3). In more basic solutions where the hydronium ion concentration is less than 5.0 × 10−9 M (pH > 8.3), it is red or pink. Substances such as phenolphthalein, which can be used to determine the pH of a solution, are...
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Structure of Alkanes02:23

Structure of Alkanes

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The formation of carbon-carbon bonds leading to the creation of the carbon chain is the basis of organic chemistry. August Kekulé and Archibald Scott Couper independently developed this idea of carbon chain formation.
Hydrocarbons are the simplest organic compounds composed of carbons and hydrogens. Based on the bond order between carbons, the hydrocarbons are further classified into alkanes, alkenes, and alkynes. 
Alkanes are the simplest hydrocarbons with sp3 hybrid carbon atoms....
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Nomenclature of Alkanes02:22

Nomenclature of Alkanes

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In the late 19th-century, the number of new chemical compounds discovered increased tremendously. Hence, the necessity arose to develop a naming system for the systematic nomenclature of these newly discovered compounds. IUPAC (International Union for Pure and Applied Chemistry), established in 1919, sets rules for the nomenclature.
The alkane nomenclature considers the length of the carbon chain, the number, and the location of the substituent to arrive at its systematic name. The IUPAC...
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Mass Spectrometry: Long-Chain Alkane Fragmentation01:18

Mass Spectrometry: Long-Chain Alkane Fragmentation

2.4K
The molecular ions of linear alkanes prefer to fragment at the carbon-carbon bond away from the end of the chain since the cleavage of an inner bond creates a stable carbocation and a stable radical. Consequently, the mass signals of linear alkanes feature intense peaks in the middle of the mass-to-charge ratio plot with weaker peaks on either end. The fragmentation of each carbon-carbon bond with the release of a methyl group in each splitting leads to prominent peaks in the mass spectra...
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Constitutional Isomers of Alkanes02:18

Constitutional Isomers of Alkanes

22.3K
Organic compounds of the same molecular formula can have different structural formulas called constitutional isomers, and the phenomenon is known as constitutional isomerism. Alkanes with four or more carbons showing multiple structures with the same molecular formula thereby exhibit constitutional isomerism.
The linear isomer of an alkane is prefixed by the term “n”; hence a linear isomer of pentane is known as n-pentane. Based on the type of branching, some of the...
22.3K
Physical Properties of Alkanes02:33

Physical Properties of Alkanes

14.7K
Alkanes are nonpolar molecules due to the presence of only carbon and hydrogen atoms. The electronegativity difference between carbon and hydrogen is minimal, and hence alkanes have a zero dipole moment. This leads to the presence of only dispersion forces between the molecules. The strength of dispersion forces is dependent on the surface area of the molecules on which they act. Since the surface area increases with the molecular length for straight-chain alkanes, the dispersion forces also...
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Alkanes with the First Three Maximal/Minimal Modified First Zagreb Connection Indices.

Zhibin Du1,2, Akbar Ali3, Nenad Trinajstić4

  • 1School of Mathematics and Statistics, Zhaoqing University, Zhaoqing, 526061, Guangdong, P.R. China.

Molecular Informatics
|January 8, 2019
PubMed
Summary

The modified first Zagreb connection index identifies alkanes with extreme topological properties. This study determines molecules with the highest and lowest values for n=4-10 carbon atoms.

Keywords:
AlkanesExtremal valuesFirst Zagreb indexModified first Zagreb connection indexMolecular descriptor

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Area of Science:

  • Molecular graph theory
  • Cheminformatics
  • Mathematical chemistry

Background:

  • The modified first Zagreb connection index (MFZCI) is a molecular descriptor.
  • MFZCI was initially used in calculating the total electron energy of alternant hydrocarbons.
  • Recent studies show MFZCI correlates with octane isomer entropy and acentric factor.

Purpose of the Study:

  • To identify alkanes with the three highest and three lowest MFZCI values.
  • To analyze MFZCI trends in alkanes with n carbon atoms (4 ≤ n ≤ 10).
  • To extend previous findings on MFZCI in molecular descriptors.

Main Methods:

  • Computational analysis of alkane molecular structures.
  • Calculation and ranking of MFZCI values for various alkane isomers.
  • Identification of extremal MFZCI values within specified alkane families.

Main Results:

  • The study identifies specific alkane isomers possessing the top three maximal and minimal MFZCI values for n=4-10.
  • Distinct molecular structures correspond to these extremal MFZCI values.
  • Trends in MFZCI distribution are observed across different alkane sizes.

Conclusions:

  • The research provides a comprehensive list of alkanes with extreme MFZCI values.
  • This contributes to understanding the relationship between molecular topology and physicochemical properties.
  • The findings offer valuable data for applications in drug design and materials science.