Highly Selective Topological Index of Chemical Bonds and Its Applications†

doi:10.7503/cjcu20180759

Abstract

Abstract:

On the basis of highly selective topological indices of molecules and atoms, a highly selective topological index of chemical bonds-bATID was suggested. More than 3 million chemical bonds in virtual and real data sets were individually used to test the uniqueness of bATID, and no degenerates, which indicates that bATID possesses strong identification ability of chemical bonds. Further, the bATID was applied to the identification of bonds of organic compounds, and satisfactory results were obtained. For example, the 90 chemical bonds of fullerene C₆₀ were successfully identified by bATID as 30 of 6∶6 chemical bonds and 60 of 5∶6 chemical bonds. The research also indicates that the bond identification of bATID can be applied to the automatic identification of chiral centers and atomic permutation for the enumeration generation of automorphic group.

Key words: Identification of chemical bond, Highly selective topological index, Fullerene, Automatic assignment of chiral center

CLC Number:

O657

TrendMD:

WU Ting,CHEN Mengyao,XIAO Kaixia,ZHOU Yanmei,ZHANG Qingyou. Highly Selective Topological Index of Chemical Bonds and Its Applications^†[J]. Chem. J. Chinese Universities, 2019, 40(6): 1158.

Figures/Tables 5

Table 1 Numbers of bonds and isomers of acyclic alkanes with carbon numbers of 2―19

Number of carbon(n)	Number of isomers of C_n $H 2 n + 2$	Cumulated number of bond
2	1	1
3	1	3
4	2	9
5	3	21
6	5	46
7	9	108
8	18	226
9	35	506
10	75	1181
11	159	2771
12	355	6676
13	802	16300
14	1858	40454
15	4347	101312
16	10359	256697
17	24894	655001
18	60523	1683892
19	148284	4353004

Table 1 Numbers of bonds and isomers of acyclic alkanes with carbon numbers of 2―19

Number of carbon(n)	Number of isomers of C_n $H 2 n + 2$	Cumulated number of bond
2	1	1
3	1	3
4	2	9
5	3	21
6	5	46
7	9	108
8	18	226
9	35	506
10	75	1181
11	159	2771
12	355	6676
13	802	16300
14	1858	40454
15	4347	101312
16	10359	256697
17	24894	655001
18	60523	1683892
19	148284	4353004

Fig.1 An example of identification of chiral centers

Fig.2 Two structures with four-membered rings

Fig.3 A structure with three four-membered rings

Fig.4 Structure of fullerence C60

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