Noncovalent 1:2 Complex of meso-Tetraphenylporphine with C-60 Fullerene: A Density Functional Theory Study
Por:
Amelines-Sarria, O, Kolokoltsev, Y, Basiuk, VA
Publicada:
1 oct 2010
Resumen:
We performed DFT calculations of noncovalent 1:2 complex of meso-tetraphenylporphine H2TPP with fullerene C-60, using PW91, PBE and BLYP functionals of general gradient approximation (GGA), as well as PWC and VWN functionals of local density approximation (LDA) implemented in the DMol3 module of Materials Studio. The computed geometries were compared to the experimental ones obtained previously by X-ray analysis of rhombohedral and monoclinic H2TPP+C-60 crystalline complexes. The covalent bond lengths and angles within H2TPP are best reproduced by BLYP; PWC and VWN are least precise. LDA functionals better perform for dihedral angles. PWC and VWN are the best functionals in reproducing the experimental separations between H2TPP and C-60: the LDA-calculated N(H2TPP) center dot center dot center dot C(C-60) distances are of about 2.9-3.0 angstrom, whereas the experimental values are 3.0-3.1 angstrom. Next are PW91 and PBE functionals, giving N(H2TPP) center dot center dot center dot C(C-
Filiaciones:
Amelines-Sarria, O:
Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, Circuito Exterior CU, Mexico City 04510, DF, Mexico
Kolokoltsev, Y:
Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, Circuito Exterior CU, Mexico City 04510, DF, Mexico
Basiuk, VA:
Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, Circuito Exterior CU, Mexico City 04510, DF, Mexico
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