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Theory and spectroscopy of an incarcerated quantum rotor: the infrared spectroscopy, inelastic neutron scattering and nuclear magnetic resonance of H2@C60 at cryogenic temperature

Theory and spectroscopy of an incarcerated quantum rotor: the infrared spectroscopy, inelastic neutron scattering and nuclear magnetic resonance of H2@C60 at cryogenic temperature
Theory and spectroscopy of an incarcerated quantum rotor: the infrared spectroscopy, inelastic neutron scattering and nuclear magnetic resonance of H2@C60 at cryogenic temperature
The supramolecular complex, H2@C60, represents a model of a quantum rotor in a nearly spherical box. In providing a real example of a quantum particle entrapped in a small space, the system cuts to the heart of many important and fundamental quantum mechanical issues. This review compares the predictions of theory of the quantum behaviour of H2 incarcerated in C60 with the results of infrared spectroscopy, inelastic neutron scattering and nuclear magnetic resonance. For H2@C60, each of these methods supports the quantization of translational motion of H2 and the coupling of the translational motion with rotational motion and provides insights to the factors leading to breaking of the degeneracies of states expected for a purely spherical potential. Infrared spectroscopy and inelastic neutron scattering experiments at cryogenic temperatures provide direct evidence of a profound quantum mechanical feature of H2 predicted by Heisenberg based on the Pauli principle: the existence of two nuclear spin isomers, a nuclear spin singlet (para-H2) and a nuclear triplet (ortho-H2). Nuclear magnetic resonance is capable of probing the local lattice environment of H2@C60 through analysis of the H2 motional effects on the ortho-H2 spin dynamics (para-H2, the nuclear singlet state, is NMR silent). In this review we will show how the information obtained by three different forms of spectroscopy join together with quantum theory to create a complementary and consistent picture which strikingly shows the intrinsically quantum nature of H2@C60.

hydrogen, fullerene, C60, H2@C60, confined rotor, quantum dynamics
0010-8545
938-948
Mamone, Salvatore
b4a7783d-af9c-482a-afde-a77a06460b4b
Chen, Judy Y.-C.
19214f83-c70f-4927-9849-5199010257bd
Bhattacharyya, Rangeet
fe90653f-1cc7-4968-bc43-a109a71cdf91
Levitt, Malcolm H.
bcc5a80a-e5c5-4e0e-9a9a-249d036747c3
Lawler, Ronald G.
67f346e1-4837-4371-b9b9-fefbe13f4fe2
Horsewill, Anthony J.
262eff25-a868-4984-83a6-f2a5090e7635
Rõõm, Toomas
49325730-0d65-4f8a-b8b8-776696939cbc
Bačić, Zlatko
698eee42-0236-43dc-80f9-b280e8e3bc42
Turro, Nicholas J.
61dfde47-9e8a-4557-8114-8bf71d67125d
Mamone, Salvatore
b4a7783d-af9c-482a-afde-a77a06460b4b
Chen, Judy Y.-C.
19214f83-c70f-4927-9849-5199010257bd
Bhattacharyya, Rangeet
fe90653f-1cc7-4968-bc43-a109a71cdf91
Levitt, Malcolm H.
bcc5a80a-e5c5-4e0e-9a9a-249d036747c3
Lawler, Ronald G.
67f346e1-4837-4371-b9b9-fefbe13f4fe2
Horsewill, Anthony J.
262eff25-a868-4984-83a6-f2a5090e7635
Rõõm, Toomas
49325730-0d65-4f8a-b8b8-776696939cbc
Bačić, Zlatko
698eee42-0236-43dc-80f9-b280e8e3bc42
Turro, Nicholas J.
61dfde47-9e8a-4557-8114-8bf71d67125d

Mamone, Salvatore, Chen, Judy Y.-C., Bhattacharyya, Rangeet, Levitt, Malcolm H., Lawler, Ronald G., Horsewill, Anthony J., Rõõm, Toomas, Bačić, Zlatko and Turro, Nicholas J. (2011) Theory and spectroscopy of an incarcerated quantum rotor: the infrared spectroscopy, inelastic neutron scattering and nuclear magnetic resonance of H2@C60 at cryogenic temperature. [in special issue: A Celebration of Harry B. Gray's Birthday] Coordination Chemistry Reviews, 255 (7-8), 938-948. (doi:10.1016/j.ccr.2010.12.029).

Record type: Article

Abstract

The supramolecular complex, H2@C60, represents a model of a quantum rotor in a nearly spherical box. In providing a real example of a quantum particle entrapped in a small space, the system cuts to the heart of many important and fundamental quantum mechanical issues. This review compares the predictions of theory of the quantum behaviour of H2 incarcerated in C60 with the results of infrared spectroscopy, inelastic neutron scattering and nuclear magnetic resonance. For H2@C60, each of these methods supports the quantization of translational motion of H2 and the coupling of the translational motion with rotational motion and provides insights to the factors leading to breaking of the degeneracies of states expected for a purely spherical potential. Infrared spectroscopy and inelastic neutron scattering experiments at cryogenic temperatures provide direct evidence of a profound quantum mechanical feature of H2 predicted by Heisenberg based on the Pauli principle: the existence of two nuclear spin isomers, a nuclear spin singlet (para-H2) and a nuclear triplet (ortho-H2). Nuclear magnetic resonance is capable of probing the local lattice environment of H2@C60 through analysis of the H2 motional effects on the ortho-H2 spin dynamics (para-H2, the nuclear singlet state, is NMR silent). In this review we will show how the information obtained by three different forms of spectroscopy join together with quantum theory to create a complementary and consistent picture which strikingly shows the intrinsically quantum nature of H2@C60.

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More information

e-pub ahead of print date: 11 January 2011
Published date: April 2011
Keywords: hydrogen, fullerene, C60, H2@C60, confined rotor, quantum dynamics
Organisations: Magnetic Resonance

Identifiers

Local EPrints ID: 336701
URI: http://eprints.soton.ac.uk/id/eprint/336701
ISSN: 0010-8545
PURE UUID: 17bb71de-5dcc-424a-a990-65bbf5a566ac
ORCID for Malcolm H. Levitt: ORCID iD orcid.org/0000-0001-9878-1180

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Date deposited: 30 Apr 2012 08:59
Last modified: 15 Mar 2024 03:08

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Contributors

Author: Salvatore Mamone
Author: Judy Y.-C. Chen
Author: Rangeet Bhattacharyya
Author: Ronald G. Lawler
Author: Anthony J. Horsewill
Author: Toomas Rõõm
Author: Zlatko Bačić
Author: Nicholas J. Turro

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