Analysis of the aromaticity in extended systems formed from isoelectronic Al4 2− and C4 2+ aromatic clusters

Rafael Islas, Diego P. Oyarzún, Plinio Cantero-López

Resultado de la investigación: Article

Resumen

Inspired by carbo-benzene and its inorganic analogues, in the current work, the viability of extended systems (called carbomers) formed from aromatic small rings was studied. The aluminum aromatic cluster, Al4 2−, and its isoelectronic carbon analogue, C4 2+, were employed as starting point. The insertion of alkynyl units into the Al–Al and C–C bonds results in the extended molecules named carbomers. These molecules were compared with the global minima structures, which were searched employing the genetic algorithm program, GEGA. The electronic delocalization (aromaticity) of the isomers was studied with the induced magnetic field (Bind). The results showed that global minimum of C12 2+ (formed from C4 2+) was an unexpected diatropic structure which presented a similar magnetic response to the C4 2+ cluster. Also, optical properties of C12 2+ were computed.

IdiomaEnglish
Páginas1-13
Número de páginas13
PublicaciónStructural Chemistry
DOI
EstadoAccepted/In press - 15 may 2018

Huella dactilar

analogs
Molecules
Charcoal
Benzene
Aluminum
viability
genetic algorithms
Isomers
molecules
insertion
Carbon
isomers
Optical properties
Genetic algorithms
benzene
Magnetic fields
aluminum
optical properties
carbon
rings

Keywords

    ASJC Scopus subject areas

    • Condensed Matter Physics
    • Physical and Theoretical Chemistry

    Citar esto

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    title = "Analysis of the aromaticity in extended systems formed from isoelectronic Al4 2− and C4 2+ aromatic clusters",
    abstract = "Inspired by carbo-benzene and its inorganic analogues, in the current work, the viability of extended systems (called carbomers) formed from aromatic small rings was studied. The aluminum aromatic cluster, Al4 2−, and its isoelectronic carbon analogue, C4 2+, were employed as starting point. The insertion of alkynyl units into the Al–Al and C–C bonds results in the extended molecules named carbomers. These molecules were compared with the global minima structures, which were searched employing the genetic algorithm program, GEGA. The electronic delocalization (aromaticity) of the isomers was studied with the induced magnetic field (Bind). The results showed that global minimum of C12 2+ (formed from C4 2+) was an unexpected diatropic structure which presented a similar magnetic response to the C4 2+ cluster. Also, optical properties of C12 2+ were computed.",
    keywords = "Aromatic clusters, Aromaticity, Extended systems, Global minima",
    author = "Rafael Islas and Oyarz{\'u}n, {Diego P.} and Plinio Cantero-L{\'o}pez",
    year = "2018",
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    Analysis of the aromaticity in extended systems formed from isoelectronic Al4 2− and C4 2+ aromatic clusters. / Islas, Rafael; Oyarzún, Diego P.; Cantero-López, Plinio.

    En: Structural Chemistry, 15.05.2018, p. 1-13.

    Resultado de la investigación: Article

    TY - JOUR

    T1 - Analysis of the aromaticity in extended systems formed from isoelectronic Al4 2− and C4 2+ aromatic clusters

    AU - Islas, Rafael

    AU - Oyarzún, Diego P.

    AU - Cantero-López, Plinio

    PY - 2018/5/15

    Y1 - 2018/5/15

    N2 - Inspired by carbo-benzene and its inorganic analogues, in the current work, the viability of extended systems (called carbomers) formed from aromatic small rings was studied. The aluminum aromatic cluster, Al4 2−, and its isoelectronic carbon analogue, C4 2+, were employed as starting point. The insertion of alkynyl units into the Al–Al and C–C bonds results in the extended molecules named carbomers. These molecules were compared with the global minima structures, which were searched employing the genetic algorithm program, GEGA. The electronic delocalization (aromaticity) of the isomers was studied with the induced magnetic field (Bind). The results showed that global minimum of C12 2+ (formed from C4 2+) was an unexpected diatropic structure which presented a similar magnetic response to the C4 2+ cluster. Also, optical properties of C12 2+ were computed.

    AB - Inspired by carbo-benzene and its inorganic analogues, in the current work, the viability of extended systems (called carbomers) formed from aromatic small rings was studied. The aluminum aromatic cluster, Al4 2−, and its isoelectronic carbon analogue, C4 2+, were employed as starting point. The insertion of alkynyl units into the Al–Al and C–C bonds results in the extended molecules named carbomers. These molecules were compared with the global minima structures, which were searched employing the genetic algorithm program, GEGA. The electronic delocalization (aromaticity) of the isomers was studied with the induced magnetic field (Bind). The results showed that global minimum of C12 2+ (formed from C4 2+) was an unexpected diatropic structure which presented a similar magnetic response to the C4 2+ cluster. Also, optical properties of C12 2+ were computed.

    KW - Aromatic clusters

    KW - Aromaticity

    KW - Extended systems

    KW - Global minima

    UR - http://www.scopus.com/inward/record.url?scp=85046890374&partnerID=8YFLogxK

    U2 - 10.1007/s11224-018-1120-6

    DO - 10.1007/s11224-018-1120-6

    M3 - Article

    SP - 1

    EP - 13

    JO - Structural Chemistry

    T2 - Structural Chemistry

    JF - Structural Chemistry

    SN - 1040-0400

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