Use of distance-based topological indices for the estimation of 13C NMR shifts : A case of benzene derivatives

Research Division, Laxmi Fumigation & Pest Control (P), 3, Khatipura, Indore-452 007, India

E-mail : pvkhadikar@rediffmail.com, tomona@rediffmail.com              Fax: 91-731-2701170

Manuscript received 22 September 2003. revised 22 September 2004. accepted 18 October 2004

A pool of distance-based topological indices has been used for the estimation of ¹³C NMR shifts in benzene derivatives. The regression analysis of the data has shown that Wiener (W)., Szeged (Sz)-, PI (Padmakar-lvan) and first-order molecular connectivity (¹χ)- indices gave more or less similar results, ¹χ gave slightly better results. The use of other indices were less significant.