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Nuclear spin circular dichroism in fullerenes: a computational study
- 1.0435561 - ÚOCHB 2015 RIV GB eng J - Journal Article
Straka, Michal - Štěpánek, Petr - Coriani, S. - Vaara, J.
Nuclear spin circular dichroism in fullerenes: a computational study.
Chemical Communications. Roč. 50, č. 96 (2014), s. 15228-15231. ISSN 1359-7345. E-ISSN 1364-548X
R&D Projects: GA ČR(CZ) GA14-03564S
Grant - others:GA MŠk(CZ) ED3.2.00/08.0144
Institutional support: RVO:61388963
Keywords : nuclear spin circular dichroism * fullerenes * C60 * C70 * density functional calculations * magnetic circular dichroism
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 6.834, year: 2014
In the recently proposed phenomenon, nuclear spin-induced circular dichroism (NSCD), collective magnetisation of nuclei induces circular dichroism in a light beam passing through a molecular sample. Here we present the first computational predictions of NSCD for fullerenes C60 and C70. We show that the NSCD signal is nucleus-specific, like in NMR spectroscopy. Thus, NSCD may provide a new and promising, high-resolution observable for experimental identification of chemical compounds.
Permanent Link: http://hdl.handle.net/11104/0239677
Number of the records: 1