Knowledge Unit of Science, University of Management & Technology, Sialkot-Pakistan.
The Rugjer Bošković Institute, P. O. Box 180, HR-10002, Zagreb, Croatia.
Mol Inform. 2018 Jul;37(6-7):e1800008. doi: 10.1002/minf.201800008. Epub 2018 Mar 14.
In the seminal paper [I. Gutman, N. Trinajstić, Chem. Phys. Lett. 1972, 17, 535-538], it was shown that total electron energy (Eπ ) of any alternant hydrocarbon depends on the sum of the squares of the degrees of the corresponding molecular graph. Nowadays, this sum is known as the first Zagreb index. In the same paper, another molecular descriptor was proved to influence Eπ , but that descriptor was never restudied explicitly. We call this descriptor as modified first Zagreb connection index and denote it by ZC1* . In this paper, chemical applicability of the molecular descriptor ZC1* is tested for the octane isomers. Some basic properties of ZC1* are also established here. Furthermore, the alkanes with maximum and minimum ZC1* values are determined from the class of all alkanes having fixed number of carbon atoms.
在开创性的论文[I. Gutman, N. Trinajstić, Chem. Phys. Lett. 1972, 17, 535-538]中，证明了任何交替烃的总电子能（Eπ）取决于相应分子图的度数的平方和。如今，这个和被称为第一扎格指数。在同篇论文中，还证明了另一个分子描述符会影响 Eπ，但这个描述符从未被明确重新研究过。我们将这个描述符称为修正的第一扎格连接指数，并将其表示为 ZC1*。在本文中，我们测试了分子描述符 ZC1* 在辛烷异构体中的化学适用性。还在此处建立了 ZC1的一些基本性质。此外，还从所有具有固定碳原子数的烷烃类中确定了具有最大和最小 ZC1值的烷烃。
