Structural Relationship Between Randić Indices, Adjacency, Distance Matrixes and Molar Absorption Coefficient of Linear Conjugated Polyene Compounds

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

Avat (Arman) Taherpour ¹ , Fatemeh Shafiee ²

1 - Not-mentioned
2 - Not-mentioned

تاریخ دریافت : 1394/02/04 تاریخ پذیرش : 1394/02/04 تاریخ انتشار : 1383/11/13

کلید واژه: Molecular structure, Randić index, Polyene Compounds, Conjugation, Molar absorption&#x0D, &#x0D, coefficient,

چکیده مقاله :

One of the useful indices in molecular topology is Randić index. The alternative double bonds andconjugation in the polyene compounds are one of the main properties in these compounds. Someof the molecular orbital and structural properties refer to this specialty, such as: molar absorptioncoefficient (εmax) , electrical conductivity and difference energy level of the HOMO and LUMOorbitals, etc. Here, the relationship of the structural topologies such as the Randić indices,adjacency and distance matrixes to molar absorption coefficient (εmax) of the linear conjugatedpolyenes was represented. For calculation the εmax of the compounds could use the Fiser-Kuhnrule. The interesting results of concerning amoung εmax and the above indices are presented.