Published January 31, 2021 | Version v1
Journal article Open

Simple correlations for the π-electron energy and other properties of cata-condensed benzenoids

Description

Texas A&M University at Galveston, Department of Marine Sciences, Galveston 77553, USA
E-mail : balabana@tamug.edu
Department of Applied Sciences (Mathematics), Institute of Engineering and Technology, DA VV,
Khandwa Road, Indore, Madhya Pradesh, India
E-mail : sufiaaziz@yahoo.co.in
Department of Chemistry, ISLE. IPS Academy, Knowledge city, Rajendranagar, lndore-452 017,
Madhya Pradesh, India
Laxmi Fumigation & Pest Control, Research Division, 3, Khatipura, lndore-452 007, Madhya Pradesh, India
E-mail : pvkhadikar@rediffmail.com
Manuscript received 11 November 2010. accepted 16 November 2010
In continuation of previous investigations, it is now shown that for catafusenes the Hückel π-electron energy is correlated excellently with two simple descriptors (small integers), namely the number h of benzenoid rings and the number h of zeros in the code of their dualists, i.e. the number of linearly fused rings. On the other hand, several bulk physical properties of cata-condensed benzenoids (such as the normal boiling point, the chromatographic retention index, the logarithm of the water solubility, the octanol-water partition coefficient) and one molecular property (the heat of formation), may be correlated satisfactorily with h and/or topological indices.

Files

87-98.pdf

Files (739.2 kB)

Name Size Download all
md5:db051e89e4801c4991b3b3adae6d3f56
739.2 kB Preview Download