A Novel/Old Modification of the First Zagreb Index. Issue 6 (14th March 2018)

• Record Type: Journal Article
• Authors: Ali, Akbar; Trinajstić, Nenad
• Is Part Of: Molecular informatics. Volume 37:Issue 6/7(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-03-14
• Subjects: molecular descriptor -- first Zagreb index -- modified first Zagreb connection index -- alkanes; Cheminformatics -- Periodicals; QSAR (Biochemistry) -- Periodicals; Structure-activity relationships (Biochemistry) -- Periodicals; Drugs -- Structure-activity relationships -- Periodicals; 615.19
• DOI: 10.1002/minf.201800008
• Languages: English
• ISSNs: 1868-1743

Abstract

Abstract: In the seminal paper [I. Gutman, N. Trinajstić, Chem. Phys. Lett .1972, 17, 535–538], it was shown that total electron energy ( E π ) 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 E π, but that descriptor was never restudied explicitly. We call this descriptor as modified first Zagreb connection index and denote it by Z C 1 * . In this paper, chemical applicability of the molecular descriptor Z C 1 * is tested for the octane isomers. Some basic properties of Z C 1 * are also established here. Furthermore, the alkanes with maximum and minimum Z C 1 * values are determined from the class of all alkanes having fixed number of carbon atoms. Abstract :