ChemInform Abstract: METALLIC CONDUCTIVITY IN METAL TETRAAZA(14)ANNULENE IODIDES: THE CRYSTAL STRUCTURES OF DIHYDRODIBENZO(B,I)‐1,4,8,11‐TETRAAZACYCLOTETRADECINENICKEL AND ‐PALLADIUM IODIDES

Hunziker, M.; Hilti, B.; Rihs, Grety

doi:10.1002/chin.198118078

Cited by 1 publication

(1 citation statement)

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“…As considered per se, these compounds exhibit a wide spectrum of interesting and potentially useful properties [27][28][29], being able to act as DNA/RNA binding agents [30][31][32], catalase mimics [33], conducting materials [34][35][36][37][38][39], chiral receptors [40], gas sensors [41][42][43], and electrocatalysts [44][45][46]. The catalytic characteristics of tetraazaannulenes can be considerably enhanced by means of fabricating their composites with inorganic materials [47][48][49][50].…”

Section: Introductionmentioning

confidence: 99%

Interaction of a Ni(II) tetraazaannulene complex with elongated fullerenes as simple models for carbon nanotubes

Henao-Holguín

Basiuk

2015

J Mol Model

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Nickel(II) complex of 5,14-dihydro-6,8,15,17-tetramethyldibenzo[b,i][1,4,8,11] tetraazacyclotetradecine (NiTMTAA), which can be employed for noncovalent functionalization of carbon nanotubes (CNTs), represents a more complex and interesting case in terms of structure of the resulting nanohybrids, as compared to the related materials functionalized with porphyrins and phthalocyanines. Due to its saddle shape, the NiTMTAA molecule adsorbed can adopt different, energetically non-equivalent orientations with respect to CNT, depending on whether CH3 or C6H4 groups contact the latter. The main goal of the present work was to provide information on the interactions of NiTMTAA with simple single-walled CNT (SWNT) models accessible for dispersion-corrected DFT calculations. For reasons of comparison, we employed three such functionals: M06-2X and LC-BLYP as implemented in Gaussian 09 package, and PBE-G as implemented in Materials Studio 6.0. In order to roughly estimate the effect of nanotube chirality on the interaction strenght, we considered two short closed-end SWNT models (also referred to as 'elongated fullerenes'), one armchair and one zigzag, derived from C60 and C80 hemispheres. In addition, we calculated similar complexes with C60, as well as I h and D 5h isomers of C80. The results were analyzed in terms of optimized geometries, formation energies, HOMO-LUMO gap energies, and intermolecular separations. Graphical Abstract Interaction of Ni(II) tetraazaannulene complex with elongated fullerenes.

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