caa a22 4500 605510997 CHVBK 20210128100648.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00894-015-2698-x doi (NATIONALLICENCE)springer-10.1007/s00894-015-2698-x Interaction of a Ni(II) tetraazaannulene complex with elongated fullerenes as simple models for carbon nanotubes [Elektronische Daten] [Laura Henao-Holguín, Vladimir Basiuk] 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 Springer-Verlag Berlin Heidelberg, 2015 Tetraazaannulene nationallicence Ni(II) complex nationallicence Fullerenes nationallicence Spherical nationallicence Elongated nationallicence Density functional theory nationallicence Henao-Holguín Laura Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, 04510, Mexico, D.F, Mexico aut Basiuk Vladimir Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, 04510, Mexico, D.F, Mexico aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-11 1610-2940 21:6<1 2015 21 894 https://doi.org/10.1007/s00894-015-2698-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2698-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Henao-Holguín Laura Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, 04510, Mexico, D.F, Mexico aut NATIONALLICENCE 700 1- Basiuk Vladimir Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, 04510, Mexico, D.F, Mexico aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-11 1610-2940 21:6<1 2015 21 894