Computational molecular study of predominant organic molecules in forest ecosystems concerning cesium accumulation and transport

Suno, Hiroya ; Machida, Masahiko ; Dohi, Terumi ; Omura, Yoshihito*; Sasaki, Yoshito

Complexation of biomolecules with radiocesium is known to play an important role in the accumulation and migration of radioactivity on the organic matter in forests. In this work, we identify typical molecules forming a metal complex in the forest organic matter and carry out atomistic analyses by performing quantum mechanical calculations in order to understand the alkali metal cation complexation selectivity of these organic molecules. Among these molecules, of particular interest are norbadione A (C $_{35}$ H $_{18}$ O $_{15}$ ), a primary pigment molecule present in mushrooms, oxalic acid (C $_{2}$ H $_{2}$ O $_{4}$ ), atranorin (C $_{19}$ H $_{18}$ O $_{8}$ ), lecanoric acid (C $_{16}$ H $_{14}$ O $_{7}$ ), and usnic acid (C $_{18}$ H $_{16}$ O $_{7}$ ), main secondary metabolites in lichens.

Language	:	English
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Meeting title	:	17th International Conference on the Chemistry and Migration Behavior of Actinides and Fission Products in the Geosphere (Migration 2019)
Held date	:	2019/09
Location (city)	:	Uji
Location (country)	:	Japan
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Keywords	:	福島第一原子力発電所事故; Fukushima Daiichi Nuclear Power Station Accident
Research Facility	:	大型計算機・スパコン(東海)
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Registration No. : BB20191170
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