Journal
CHEMICAL PHYSICS LETTERS
Volume 722, Issue -, Pages 146-152Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2019.03.019
Keywords
Endohedral fullerenes; Sc3N@C-80; Noncovalent complexes; Phthalocyanines; Density functional theory
Funding
- National Autonomous University of Mexico (UNAM) [DGAPA-IN203219]
- National Council of Science and Technology of Mexico (CONACYT) [250655]
- Doctorate Degree Program in Chemical Sciences of UNAM
- CONACyT
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We performed systematic theoretical analysis of noncovalent interactions of free-base phthalocyanine H2Pc and its 3d transition metal(II) complexes (MnPc, singlet and triplet FePc, CoPc, NiPc, CuPc and ZnPc) with endohedral fullerene Sc3N@I-h-C-80. In terms of the optimized geometries and variability of bonding pattern, electrostatic potential plots, frontier orbital features and spin density distribution, the calculated characteristics of noncovalent MPc + Sc3N@C-80 conjugates are generally more similar to the corresponding properties of MPc + C-60 than of MPc + C-80 dyads studied previously. However, the magnitude of binding strength for MPc + Sc3N@C-80 dyads matches more closely the interaction strength in MPc + C-80 series than the one for MPc + C-60 dyads.
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