Topological Quantum Similarity Indices Based on Fitted Densities: Theoretical Background and QSPR Application
نویسندگان
چکیده
A novel methodology to derive adjacency matrices for 3-dimensional molecules is presented in this work. These matrices, which are derived from atomic quantum similarity calculations, allow redefining several adjacency matrix-based topological indices, such as Randić, Zagreb or Chi's. The present derivation is built upon a previous work, where a simpler class of density function was used to describe the atoms composing the molecule, and the present proposal suggests using fitted atomic densities from the Atomic Shell Approximation procedure, which has been proved to appropriately reproduce, in its application space, atomic ab initio densities. The construction of such matrices as well as the derived indices are presented, along with some QSPR, where these topological indices are used as molecular descriptors for heat of formation, inhibition, and toxicity with promising results.
منابع مشابه
Application of Graph Theory: Relationship of Topological Indices with the Partition Coefficient (logP) of the Monocarboxylic Acids
It is well known that the chemical behavior of a compound is dependent upon the structure of itsmolecules. Quantitative structure – activity relationship (QSAR) studies and quantitative structure –property relationship (QSPR) studies are active areas of chemical research that focus on the nature ofthis dependency. Topological indices are the numerical value associated with chemical constitution...
متن کاملQSPR study on benzene derivatives to some physico-chemical properties by using topological indices
QSPR study on benzene derivatives have been made using recently introduced topological methodology. In this study the relationship between the Randic' (x'), Balaban (J), Szeged (Sz),Harary (H), Wiener (W), HyperWiener and Wiener Polarity (WP) to the thermal energy (Eth), heat capacity (CV) and entropy (S) of benzene derivatives is represented. Physicochemical properties are taken from the quant...
متن کاملApplication of Graph Theory to Some Thermodynamic Properties and Topological Indices
The relationship between the Randic , Wiener, Hosoya , Balaban, Schultz indices, Harary numbers andDistance matrix to enthalpies of formation (Airf), heat capacity, (Cp) , enthalpies of combustion (AH °c ),enthalpy of vaporization (AH °vap) and normal boiling points (bpK)of C2 C10 normal alkanes isrepresented
متن کاملQuantitative Structure-Property Relationship to Predict Quantum Properties of Monocarboxylic Acids By using Topological Indices
Abstract. Topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. A graph is a ...
متن کاملThe Structural Relationship Between Topological Indices and Some Thermodynamic Properties
The fact that the properties of a molecule are tightly connected to its structural characteristics is one of the fundamental concepts in chemistry. In this connection, graph theory has been successfully applied in developing some relationships between topological indices and some thermodynamic properties. So , a novel method for computing the new descriptors to construct a quantitative rela...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Journal of chemical information and modeling
دوره 45 2 شماره
صفحات -
تاریخ انتشار 2005