Aromaticity and hydrogen storage capability of planar N6 4- and N42- rings

Soma Duley; Santanab Giri; Narayanasami Sathyamurthy; Rafael Islas; Gabriel Merino; Pratim Kumar Chattaraj

doi:10.1016/j.cplett.2011.03.037

Aromaticity and hydrogen storage capability of planar N₆ ^4- and N₄^2- rings

Soma Duley, Santanab Giri, Narayanasami Sathyamurthy, Rafael Islas, Gabriel Merino, Pratim Kumar Chattaraj

Facultad Ciencias Exactas

Producción científica: Contribución a una revista › Artículo › revisión exhaustiva

24 Citas (Scopus)

Resumen

Theoretical investigation on planar N₆^4- and N ₄^2- rings has been performed. The aromaticity of the rings has been analyzed through their nucleus independent chemical shift (NICS) values as well as the σ- and π-contribution of the Z-component of the induced magnetic field. Counter to a previously reported result [Chem. Phys. Lett. 432 (2006) 331], the N₆^4- ring is found to be a local minimum and aromatic with planar D_6h symmetry. The NN ₆^2- ring exhibits conflicting aromaticity like AlN ₄^4-. Both the N₆^4- and N ₄^2- rings can be stabilized in presence of suitable counter cations and systems like N₆Ca₂ and N ₄Li₂ can trap molecular hydrogen.

Idioma original	Inglés
Páginas (desde-hasta)	315-320
Número de páginas	6
Publicación	Chemical Physics Letters
Volumen	506
N.º	4-6
DOI	https://doi.org/10.1016/j.cplett.2011.03.037
Estado	Publicada - 20 abr. 2011

Áreas temáticas de ASJC Scopus

Física y astronomía (todo)
Química física y teórica

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10.1016/j.cplett.2011.03.037

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title = "Aromaticity and hydrogen storage capability of planar N6 4- and N42- rings",

abstract = "Theoretical investigation on planar N64- and N 42- rings has been performed. The aromaticity of the rings has been analyzed through their nucleus independent chemical shift (NICS) values as well as the σ- and π-contribution of the Z-component of the induced magnetic field. Counter to a previously reported result [Chem. Phys. Lett. 432 (2006) 331], the N64- ring is found to be a local minimum and aromatic with planar D6h symmetry. The NN 62- ring exhibits conflicting aromaticity like AlN 44-. Both the N64- and N 42- rings can be stabilized in presence of suitable counter cations and systems like N6Ca2 and N 4Li2 can trap molecular hydrogen.",

author = "Soma Duley and Santanab Giri and Narayanasami Sathyamurthy and Rafael Islas and Gabriel Merino and Chattaraj, {Pratim Kumar}",

note = "Funding Information: We are thankful to the Referees for constructive criticism and the CSIR, New Delhi for financial assistance. One of the authors (PKC) would like to thank the INDO-EU HYPOMAP project and also the DST, New Delhi for the J. C. Bose Fellowship. NS thanks the DST, New Delhi for the J. C. Bose Fellowship. ",

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AU - Giri, Santanab

AU - Sathyamurthy, Narayanasami

AU - Islas, Rafael

AU - Merino, Gabriel

AU - Chattaraj, Pratim Kumar

N1 - Funding Information: We are thankful to the Referees for constructive criticism and the CSIR, New Delhi for financial assistance. One of the authors (PKC) would like to thank the INDO-EU HYPOMAP project and also the DST, New Delhi for the J. C. Bose Fellowship. NS thanks the DST, New Delhi for the J. C. Bose Fellowship.

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AB - Theoretical investigation on planar N64- and N 42- rings has been performed. The aromaticity of the rings has been analyzed through their nucleus independent chemical shift (NICS) values as well as the σ- and π-contribution of the Z-component of the induced magnetic field. Counter to a previously reported result [Chem. Phys. Lett. 432 (2006) 331], the N64- ring is found to be a local minimum and aromatic with planar D6h symmetry. The NN 62- ring exhibits conflicting aromaticity like AlN 44-. Both the N64- and N 42- rings can be stabilized in presence of suitable counter cations and systems like N6Ca2 and N 4Li2 can trap molecular hydrogen.

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