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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
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.
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.
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