topological analysis and quantum mechanical structure of ozone

Topological analysis and Quantum mechanical structure of Ozone

Topological analysis has been performed on the total electron density of the two forms of Ozonemolecule,C2V and D3H ,to investigate the nature of chemical bonds ,molecular structure , atomiccharges and electrical properties. While these concepts have been completely discussed usingclassical models the emphasize in this work is based on Quantum Theory of Atoms in Molecules(QTAIM). Because the D3...

Topological Analysis and Quantum Mechanical Structure of C4 and C5 Pure Carbon Clusters

Two bonding models i.e cumullenic and acetylenic models have been proposed to account for thebonding patterns in linear carbon clusters while the bonding patterns in cyclic and 3D geometrieS of theseclusters have remained ambiguous.This work presents the bonding patterns in various C4 and C5 pure clusters at MP2/aug-cc-pVTZ level oftheory. This subject is studied in the light of modern bonding ...

topological analysis and quantum mechanical structure of c4 and c5 pure carbon clusters

two bonding models i.e cumullenic and acetylenic models have been proposed to account for thebonding patterns in linear carbon clusters while the bonding patterns in cyclic and 3d geometries of theseclusters have remained ambiguous.this work presents the bonding patterns in various c4 and c5 pure clusters at mp2/aug-cc-pvtz level oftheory. this subject is studied in the light of modern bonding ...

Quantum Mechanical Study of the Structure, NBO and HOMO–LUMO Analysis of Molecule Oxaliplatinium

Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of ...

quantum mechanical study of the structure, nbo and homo–lumo analysis of molecule oxaliplatinium

Quantitative 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 ...