Encapsulation of paramagnetic diatomic molecules B2, O 2 and Ge2 inside C60

Asif Equbal; Shwetha Srinivasan; C. N. Ramachandran; N. Sathyamurthy

doi:10.1016/j.cplett.2014.07.031

Encapsulation of paramagnetic diatomic molecules B₂, O ₂ and Ge₂ inside C₆₀

Asif Equbal, Shwetha Srinivasan, C. N. Ramachandran, N. Sathyamurthy

Chemistry

Research output: Contribution to journal › Article › peer-review

Abstract

Density functional theoretic (DFT) calculations have been carried out for B₂@C₆₀, O₂@C₆₀ and Ge ₂@C₆₀ to study the influence of confinement on the relative stability between the singlet and the triplet states of paramagnetic diatomic molecules B₂, O₂ and Ge₂. Although the energy gap between the respective singlet and triplet states of B₂ and O₂ remains unaltered on encapsulation inside the C₆₀ cage, the relative stability of the singlet and triplet states of the complex Ge₂@C₆₀ varies with the orientation of Ge₂ inside the cage. Unlike that of B₂ and O₂, the bond length of Ge₂ is reduced significantly inside the cage.

Original language	English (US)
Pages (from-to)	251-255
Number of pages	5
Journal	Chemical Physics Letters
Volume	610-611
DOIs	https://doi.org/10.1016/j.cplett.2014.07.031
State	Published - Aug 28 2014

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2014.07.031

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title = "Encapsulation of paramagnetic diatomic molecules B2, O 2 and Ge2 inside C60",

abstract = "Density functional theoretic (DFT) calculations have been carried out for B2@C60, O2@C60 and Ge 2@C60 to study the influence of confinement on the relative stability between the singlet and the triplet states of paramagnetic diatomic molecules B2, O2 and Ge2. Although the energy gap between the respective singlet and triplet states of B2 and O2 remains unaltered on encapsulation inside the C60 cage, the relative stability of the singlet and triplet states of the complex Ge2@C60 varies with the orientation of Ge2 inside the cage. Unlike that of B2 and O2, the bond length of Ge2 is reduced significantly inside the cage.",

author = "Asif Equbal and Shwetha Srinivasan and Ramachandran, {C. N.} and N. Sathyamurthy",

note = "Funding Information: N.S. is an honorary professor at Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore. He is grateful to the Department of Science and Technology, New Delhi for the Award of a JC Bose National Fellowship. Appendix A ",

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doi = "10.1016/j.cplett.2014.07.031",

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TY - JOUR

T1 - Encapsulation of paramagnetic diatomic molecules B2, O 2 and Ge2 inside C60

AU - Equbal, Asif

AU - Srinivasan, Shwetha

AU - Ramachandran, C. N.

AU - Sathyamurthy, N.

N1 - Funding Information: N.S. is an honorary professor at Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore. He is grateful to the Department of Science and Technology, New Delhi for the Award of a JC Bose National Fellowship. Appendix A

PY - 2014/8/28

Y1 - 2014/8/28

N2 - Density functional theoretic (DFT) calculations have been carried out for B2@C60, O2@C60 and Ge 2@C60 to study the influence of confinement on the relative stability between the singlet and the triplet states of paramagnetic diatomic molecules B2, O2 and Ge2. Although the energy gap between the respective singlet and triplet states of B2 and O2 remains unaltered on encapsulation inside the C60 cage, the relative stability of the singlet and triplet states of the complex Ge2@C60 varies with the orientation of Ge2 inside the cage. Unlike that of B2 and O2, the bond length of Ge2 is reduced significantly inside the cage.

AB - Density functional theoretic (DFT) calculations have been carried out for B2@C60, O2@C60 and Ge 2@C60 to study the influence of confinement on the relative stability between the singlet and the triplet states of paramagnetic diatomic molecules B2, O2 and Ge2. Although the energy gap between the respective singlet and triplet states of B2 and O2 remains unaltered on encapsulation inside the C60 cage, the relative stability of the singlet and triplet states of the complex Ge2@C60 varies with the orientation of Ge2 inside the cage. Unlike that of B2 and O2, the bond length of Ge2 is reduced significantly inside the cage.

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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Encapsulation of paramagnetic diatomic molecules B₂, O ₂ and Ge₂ inside C₆₀

Abstract

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