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Quantitative structural descriptors of sodalite materials
M. Arockiaraj, , D. Paul, K. Balasubramanian
Published in Elsevier B.V.
2021
Volume: 1223
   
Abstract
Topological characterization of 3D molecular structures is an emerging research area in the fields of theoretical and computational chemistry. Such a characterization of the underlying connectivity and molecular structure yields quantitative structural descriptors, also called topological indices (TIs) that aim to predict chemical properties and biological activities. Sodalite is a complex three dimensional crystalline structure consisting of a network of interconnected tunnels and cages. Due to the shape selective properties, sodalite structures are grasped in molecular sieving applications for sequestering molecules on the basis of size, shape and polarity. We have derived the exact analytical expressions of various topological descriptors for the sodalite structures by employing graph-theoretical cut method techniques that reduce the complex structures with tunnels and cages into simpler graphs. © 2020 Elsevier B.V.
About the journal
JournalData powered by TypesetJournal of Molecular Structure
PublisherData powered by TypesetElsevier B.V.
ISSN00222860