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2018•Journal of Structural ChemistryRequires access

A Quantum Chemical Study of C60Cl30, C60(OH)30 Molecules and Fe@C60(OH)30 Endocomplex

Sergey G. Semenov, M. E. Bedrina, А. В. Титов

Open publisher page 7 citations

Abstract

(U)PBE0/cc-pVDZ method is used to study the structure of C 60 Cl 30 , C 60 (OH) 30 molecules and Fe@C 60 (OH) 30 endocomplex. The triplet state of the endocomplex is shown to be the lowest in energy among its four states corresponding to different spin multiplicities and positions of Fe nucleus within the fullerene cavity. This state is characterized by bonding between the iron atom and one of two benzenoid cycles of the carbon cage, six internuclear Fe–C distances (208 pm), and 1 s 2 2 s 2 2 p 6 3 s 2 3 p 6 3 d 7.2 4 s 0.1 4 p 0.3 electron configuration of iron with spin population of 2.36.

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What this paper is about

(U)PBE0/cc-pVDZ method is used to study the structure of C 60 Cl 30 , C 60 (OH) 30 molecules and Fe@C 60 (OH) 30 endocomplex. The triplet state of the endocomplex is shown to be the lowest in energy among its four states corresponding to different spin multiplicities and positions of Fe nucleus within the fullerene cavity. This state is characterized by bonding between the iron atom and one of two benzenoid cycles of the carbon cage, six internuclear Fe–C distances (208 pm), and 1 s 2 2 s 2 2 p 6 3 s 2 3 p 6 3 d 7.2 4 s 0.1 4 p 0.3 electron configuration of iron with spin population of 2.36.

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Available abstract

(U)PBE0/cc-pVDZ method is used to study the structure of C 60 Cl 30 , C 60 (OH) 30 molecules and Fe@C 60 (OH) 30 endocomplex. The triplet state of the endocomplex is shown to be the lowest in energy among its four states corresponding to different spin multiplicities and positions of Fe nucleus within the fullerene cavity. This state is characterized by bonding between the iron atom and one of two benzenoid cycles of the carbon cage, six internuclear Fe–C distances (208 pm), and 1 s 2 2 s 2 2 p 6 3 s 2 3 p 6 3 d 7.2 4 s 0.1 4 p 0.3 electron configuration of iron with spin population of 2.36.

Key concepts: Fullerene, Molecule, Quantum chemical, Spin states, Atom (system on chip), Chemistry, Solid-state physics, Population

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