Bonding, aromaticity, and structure of trigonal dianion metal clusters

Santanab Giri; Debesh Ranjan Roy; Soma Duley; Arindam Chakraborty; Ramakrishnan Parthasarathi; Munusamy Elango; Ramadoss Vijayaraj; V. Subramanian; Rafael Islas; Gabriel Merino; Pratim Kumar Chattaraj

doi:10.1002/jcc.21452

Bonding, aromaticity, and structure of trigonal dianion metal clusters

Santanab Giri, Debesh Ranjan Roy, Soma Duley, Arindam Chakraborty, Ramakrishnan Parthasarathi, Munusamy Elango, Ramadoss Vijayaraj, V. Subramanian, Rafael Islas, Gabriel Merino, Pratim Kumar Chattaraj

Facultad Ciencias Exactas

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

35 Citas (Scopus)

Resumen

Various isomers of the trigonal dianion metal clusters, X^2- ₃, X. = Be, Mg, Ca, and. their mono- and disodium complexes are optimized at the B3LYP/6-311+G(d) level. Different conceptual density functional theory based reactivity descriptors as well as the induced magnetic field values are calculated to understand the stability and aromaticity of these systems. Possibility of bond stretch isomerism is explored. Genetic algorithm results lend additional insights into the structures of these isomers.

Idioma original	Inglés
Páginas (desde-hasta)	1815-1821
Número de páginas	7
Publicación	Journal of Computational Chemistry
Volumen	31
N.º	9
DOI	https://doi.org/10.1002/jcc.21452
Estado	Publicada - 15 jul. 2010

Áreas temáticas de ASJC Scopus

Química (todo)
Matemática computacional

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10.1002/jcc.21452

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abstract = "Various isomers of the trigonal dianion metal clusters, X2- 3, X. = Be, Mg, Ca, and. their mono- and disodium complexes are optimized at the B3LYP/6-311+G(d) level. Different conceptual density functional theory based reactivity descriptors as well as the induced magnetic field values are calculated to understand the stability and aromaticity of these systems. Possibility of bond stretch isomerism is explored. Genetic algorithm results lend additional insights into the structures of these isomers.",

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AU - Giri, Santanab

AU - Roy, Debesh Ranjan

AU - Duley, Soma

AU - Chakraborty, Arindam

AU - Parthasarathi, Ramakrishnan

AU - Elango, Munusamy

AU - Vijayaraj, Ramadoss

AU - Subramanian, V.

AU - Islas, Rafael

AU - Merino, Gabriel

AU - Chattaraj, Pratim Kumar

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KW - Conceptual dft

KW - Induced magnetic field

KW - Metal clusters

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Bonding, aromaticity, and structure of trigonal dianion metal clusters

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