Akademska digitalna zbirka SLovenije - logo
VSE knjižnice (vzajemna bibliografsko-kataložna baza podatkov COBIB.SI)
  • Non-bonding orbitals in altans and iterated altans [Elektronski vir]
    Bašić, Nino
    Altanisation originated in the chemical literature as a formal device for constructing generalised coronenes. The altan of chemical graph ▫$G$▫, denoted ▫$\mathfrak{a}(G, H)$▫, depends on the ... attachment set ▫$H$▫ (the natural choice is the set of ▫$h$▫ CH positions on the perimeter of a polycyclic hydrocarbon). The nullity of a graph is the number of NBOs in Hückel theory. The NBOs play a key role in the ring currents of altans. It is proved that: (1) for any attachment set with odd ▫$h$▫, nullities of altan and parent are equal; (2) for any attachment set with even ▫$h$▫, the nullity of the altan exceeds that of the parent by ▫$0, 1$▫ or ▫$2$▫; (3) ▫$k$▫-th altans of a given parent all have the same nullity as the first altan. Altans of benzenoids have nullity at least ▫$1$▫. The possibility of excess nullity ▫$2$▫ had not been noticed before, but for benzenoids it occurs first for a parent structure with just ▫$5$▫ hexagons.
    Vir: MAGIC 2022 [Elektronski vir] (Str. [11])
    Vrsta gradiva - prispevek na konferenci ; neleposlovje za odrasle
    Leto - 2022
    Jezik - angleški
    COBISS.SI-ID - 127651331

    Povezava(-e):

    https://magic2022.ch.cam.ac.uk/files/All_abstracts_in_delivery_order.pdf

Vnos na polico