# Influence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties.
> スマネンのホウ素・窒素修飾が水素吸着特性に与える影響：計算化学的解析


## Abstract

This computational study examined how substituting boron and nitrogen atoms at the benzylic positions of sumanene alters its capacity to adsorb molecular hydrogen. Binding energies for H2 were evaluated using LMP2, DFT, and DFT-D3 methods with multiple exchange-correlation functionals, all of which pointed to a physisorption mechanism. Fragment analysis corroborated this finding, and non-covalent interactions were systematically identified and quantified via reduced density gradient surfaces to clarify the adsorption process. The role of charge separation introduced by the heteroatom substitutions was highlighted, with particular emphasis on the z-component of the dipole moment in the resulting sumanene derivatives.

### Mechanism

Charge separation induced by boron and nitrogen substitution at benzylic positions enhances non-covalent interactions with H2, facilitating physisorption rather than chemisorption.

## Bibliographic

- **Authors**: Armaković S, Pelemiš S, Mirjanić D
- **Journal**: Phys Chem Chem Phys
- **Year**: 2016 (2016-01-28)
- **PMID**: [26732688](https://pubmed.ncbi.nlm.nih.gov/26732688/)
- **DOI**: [10.1039/c5cp04497a](https://doi.org/10.1039/c5cp04497a)
- **Study type**: in vitro study
- **Delivery route**: in vitro
- **Effect reported**: not assessed

## Delivery context

This is basic research at the cellular or molecular level. For human application, inhalation is the most promising delivery route, but inhalation carries explosion risk and concentration matters (empirical LFL of 10%; high-concentration devices are not recommended).

## Safety notes

This is basic research at the cellular or molecular level. For human application, inhalation is the most promising delivery route, but inhalation carries explosion risk and concentration matters (empirical LFL of 10%; high-concentration devices are not recommended).

See also:
- [Inhalation concentration and LFL / UFL](https://h2-papers.org/en/safety-notes/inhalation-concentration)
- [Consumer Affairs Agency accident cases](https://h2-papers.org/en/safety-notes/accident-cases)
- [Inhalation safety threshold lineage](https://h2-papers.org/en/safety-notes/lineage)

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> **Cite as**: H2 Papers — PMID 26732688. https://h2-papers.org/en/papers/26732688
> **Source**: PubMed PMID [26732688](https://pubmed.ncbi.nlm.nih.gov/26732688/)