Combinatorics of chiral and stereo isomers of substituted nanotubes: applications of Eulerian character indices and comparison with bondonic formalism

Symmetry forms the foundation of combinatorial theories and algorithms of enumeration such as Möbius inversion, Euler totient functions, and the celebrated Pólya’s theory of enumeration under the symmetric group action. As machine learning and artificial intelligence techniques play increasingly important roles in the machine perception of music to image processing that are central to many disciplines, combinatorics, graph theory, and symmetry act as powerful bridges to the developments of algorithms for such varied applications. In this review, we bring together the confluence of music theory and spectroscopy as two primary disciplines to outline several interconnections of combinatorial and symmetry techniques in the development of algorithms for machine generation of musical patterns of the east and west and a variety of spectroscopic signatures of molecules. Combinatorial techniques in conjunction with group theory can be harnessed to generate the musical scales, intensity patterns in ESR spectra, multiple quantum NMR spectra, nuclear spin statistics of both fermions and bosons, colorings of hyperplanes of hypercubes, enumeration of chiral isomers, and vibrational modes of complex systems including supergiant fullerenes, as exemplified by our work on the golden fullerene C150,000. Combinatorial techniques are shown to yield algorithms for the enumeration and construction of musical chords and scales called ragas in music theory, as we exemplify by the machine construction of ragas and machine perception of musical patterns. We also outline the applications of Hadamard matrices and magic squares in the development of algorithms for the generation of balanced-pitch chords. Machine perception of musical, spectroscopic, and symmetry patterns are considered.

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Symmetry and Combinatorial Concepts for Cyclopolyarenes, Nanotubes and 2D-Sheets: Enumerations, Isomers, Structures Spectra & Properties

Balasubramanian

2021

Symmetry

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This review article highlights recent developments in symmetry, combinatorics, topology, entropy, chirality, spectroscopy and thermochemistry pertinent to 2D and 1D nanomaterials such as circumscribed-cyclopolyarenes and their heterocyclic analogs, carbon and heteronanotubes and heteronano wires, as well as tessellations of cyclopolyarenes, for example, kekulenes, septulenes and octulenes. We establish that the generalization of Sheehan’s modification of Pólya’s theorem to all irreducible representations of point groups yields robust generating functions for the enumeration of chiral, achiral, position isomers, NMR, multiple quantum NMR and ESR hyperfine patterns. We also show distance, degree and graph entropy based topological measures combined with techniques for distance degree vector sequences, edge and vertex partitions of nanomaterials yield robust and powerful techniques for thermochemistry, bond energies and spectroscopic computations of these species. We have demonstrated the existence of isentropic tessellations of kekulenes which were further studied using combinatorial, topological and spectral techniques. The combinatorial generating functions obtained not only enumerate the chiral and achiral isomers but also aid in the machine construction of various spectroscopic and ESR hyperfine patterns of the nanomaterials that were considered in this review. Combinatorial and topological tools can become an integral part of robust machine learning techniques for rapid computation of the combinatorial library of isomers and their properties of nanomaterials. Future applications to metal organic frameworks and fullerene polymers are pointed out.

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Combinatorics of chiral and stereo isomers of substituted nanotubes: applications of Eulerian character indices and comparison with bondonic formalism

Cited by 3 publications

References 66 publications

Orthogonal polynomials through complex matrix graph theory

Orthogonal polynomials through complex matrix graph theory

Symmetry, Combinatorics, Artificial Intelligence, Music and Spectroscopy

Symmetry and Combinatorial Concepts for Cyclopolyarenes, Nanotubes and 2D-Sheets: Enumerations, Isomers, Structures Spectra & Properties

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