Combinatorial enumeration of stereo, chiral and position isomers of polysubstituted halocarbons: applications to machine learning of proton and 35Cl NMR spectroscopy of halocarbons

Balasubramanian, K.

doi:10.1007/s00214-021-02744-x

Cited by 3 publications

(1 citation statement)

References 48 publications

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“…Furthermore, the presence of pores or even the number of pores in the ribbon can be detected using the two NMR spectroscopic tools as predicted from combinatorics and graph theoretical techniques. Further applications of these techniques to various NMR, machine learning techniques, ESR, and multiple quantum NMR are feasible as can be seen from references [58,74,75].…”

Section: Applications To Nmr Spectroscopy Of Nanoporous Graphenes Wit...mentioning

confidence: 99%

Topological descriptors, entropy measures and NMR spectral predictions for nanoporous graphenes with [14]annulene pores

Arockiaraj,

Raza,

Fiona

et al. 2023

Int J of Quantum Chemistry

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Porous two‐dimensional (2D) nanographene structures are materials with vast potentials in several areas of research with varied applications. The porous structures of these 2D‐materials offer multiple applications in the field of nanochemistry including sequestration of toxic metal ions as they possess large surface areas, enhanced electrical and electronic properties, and high mechanical flexibility. Their porous structures facilitate the creation of highly efficient electrodes, which could significantly improve the performance of batteries and other energy storage technologies. Topological descriptors are powerful tools for characterizing their structures and predicting the properties of molecules and thus have a number of applications. We compute the analytical expressions for degree‐based and Szeged‐type topological descriptors and their information‐theoretic entropies. In addition, we perform a comparative analysis of the scaled bond‐wise entropies between nanoporous graphenes and rectangular kekulene structures with comparable sizes. Furthermore, we predict the C and proton NMR spectral patterns of these materials using graph‐theoretical techniques.

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Section: Applications To Nmr Spectroscopy Of Nanoporous Graphenes Wit...mentioning

confidence: 99%

Topological descriptors, entropy measures and NMR spectral predictions for nanoporous graphenes with [14]annulene pores

Arockiaraj,

Raza,

Fiona

et al. 2023

Int J of Quantum Chemistry

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Guanidinium and hydrogen carbonate rosette layers: Distance and degree topological indices, Szeged-type indices, entropies, and NMR spectral patterns

Arockiaraj,

Celin Fiona,

Abraham

et al. 2024

Heliyon

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Refined degree bond partitions, topological indices, graph entropies and machine-generated boron NMR spectral patterns of borophene nanoribbons

Arockiaraj,

Jency,

Maaran

et al. 2024

Journal of Molecular Structure

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Combinatorial enumeration of stereo, chiral and position isomers of polysubstituted halocarbons: applications to machine learning of proton and 35Cl NMR spectroscopy of halocarbons

Cited by 3 publications

References 48 publications

Topological descriptors, entropy measures and NMR spectral predictions for nanoporous graphenes with [14]annulene pores

Topological descriptors, entropy measures and NMR spectral predictions for nanoporous graphenes with [14]annulene pores

Guanidinium and hydrogen carbonate rosette layers: Distance and degree topological indices, Szeged-type indices, entropies, and NMR spectral patterns

Refined degree bond partitions, topological indices, graph entropies and machine-generated boron NMR spectral patterns of borophene nanoribbons

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