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Topological Peripheral Shapes and Distance-Based Characterization of Fullerenes C20-C720: Existence of Isoperipheral Fullerenes
Polycyclic Aromatic Compounds ( IF 2.4 ) Pub Date : 2020-08-10 , DOI: 10.1080/10406638.2020.1802303
Krishnan Balasubramanian 1
Affiliation  

ABSTRACTS

We have presented topological peripheral shape and distance-based distance measures of 82 fullerene cages C20 through C720 on the basis of indices computed from distance matrices such as Szeged index(Sz), Mostar index(Mo), PI-index(PI), Wiener and hyper Wiener(WW) indices. The new results for the Mo, Sz and PI indices of these cages reveal the existence of both isomeric and nonisomeric fullerene cages with the same non-zero Mo indices, and thus we have introduced the novel concept of isoperipheral fullerene cages. Moreover we have also found two different fullerene isomers with the same Wiener or hyperwiener or PI indices. Among the fullerene cages that we have studied, C20(Ih), C40(Td), C60(Ih), and C240(Ih) have zero Mostar indices indicating perfect edge peripherality for these cages. A number of isoperipheral pairs of fullerene cages such as (C24 (D6d), C28 (Td)), (C30 (C2v/1), C30 (C2v/2)), (C32 (D3h),C52(T)), (C32 (C2), C42 (D3)), (C70 (D5h), C78(D3h/1)), (C74 (D3h), C76 (Td)), etc., and the isoperipheral triplet (C48 (D6d/1), C48 (D6d/2), C96(D6d/1)) are found among fullerenes.



中文翻译:

富勒烯 C20-C720 的拓扑外围形状和基于距离的表征:等外围富勒烯的存在

摘要

我们基于从诸如 Szeged 指数 (Sz)、莫斯塔尔指数 (Mo)、PI 指数 (PI) 等距离矩阵计算的指数,提出了 82 个富勒烯笼 C 20到 C 720的拓扑外围形状和基于距离的距离测量, 维纳和超维纳 (WW) 指数。这些笼的 Mo、Sz 和 PI 指数的新结果揭示了具有相同非零 Mo 指数的异构和非异构富勒烯笼的存在,因此我们引入了等周富勒烯笼的新概念。此外,我们还发现了两种不同的富勒烯异构体,它们具有相同的 Wiener 或 hyperwiener 或 PI 指数。在我们研究过的富勒烯笼中,C 20 (I h )、C 40(T d )、C 60 (I h ) 和 C 240 (I h ) 的莫斯塔尔指数为零,表明这些笼子的边缘边缘完美。多对富勒烯笼等外周对,如(C 24 (D 6d )、C 28 (T d ))、(C 30 (C 2v /1) C 30 (C 2v /2))、(C 32 ( D 3h ),C 52 (T)), (C 32 (C 2 ), C 42 (D 3 )), (C 70(D 5h )、C 78 (D 3h /1))、(C 74 (D 3h )、C 76 (T d ))等,以及等外周三联体(C 48 (D 6d /1)、C 48 (D 6d /2)、C 96 (D 6d /1)) 存在于富勒烯中

更新日期:2020-08-10
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