Temperature dependence of the pseudocontact shift in lanthanide shift reagents |
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| Affiliation: | 1. Instituto de Química de São Carlos, Universidade de São Paulo, Avenida Trabalhador São Carlense 400, 13566-590, São Carlos, São Paulo, Brazil;2. Embrapa Instrumentação, Rua XV de Novembro 1452, 13560-970, São Carlos, São Paulo, Brazil;1. EU Marie Curie Chair, ICAAM - Instituto de Ciências Agrárias e Ambientais Mediterrânicas, IIFA-Instituto de Formação e Investigação Avançada, Universidade de Évora, Núcleo da Mitra, Ap. 94, 7002-554 Évora, Portugal;2. Institute of Plant Biology and Biotechnology, University of Agriculture in Krakow, Al. 29 Listopada 54, 31-425 Krakow, Poland |
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| Abstract: | The method of calculating the pseudocontact shift of lanthanide shift reagents as a power series of T−n, the reciprocal of temperature, developed by Bleaney has been extended to the T−3 term. Using crystal field parameters reported in the literature, it is found that the T−3 term is no more than 10% of the T−2 term in magnitude at room temperature for all ions to which the theory is applicable. The calculations show that even though the pseudocontact shift cannot be fitted exactly to a T−2 temperature dependence, the simple equation for the T−2 term is adequate for estimating the actual shift at room temperature to an accuracy of 10 to 20%. |
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