Bonding investigation on some Europium(III) complexes by combining DFT calculation with $^{151}$ Eu Mssbauer isomer shifts

Kaneko, Masashi ; Watanabe, Masayuki ; Miyashita, Sunao*; Nakashima, Satoru*

We aim to reveal the participation / non-participation of f-orbital electrons in covalent bonding. We combined DFT calculation with $^{151}$ Eu Mssbauer isomer shifts to indicate that the calculated electron densities reproduce the experimental bonding nature for Eu complexes. In presentation, we will also discuss the bonding properties of f-orbital for Eu complexes by means of bond overlap population analysis based on molecular orbitals.

Language	:	English
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Meeting title	:	15th Latin American Conference on the Applications of the Mssbauer Effect (LACAME 2016)
Held date	:	2016/11
Location (city)	:	Panama
Location (country)	:	Panama
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Keywords	:	fブロック化学; マイナーアクチノイド; 密度汎関数法
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Registration No. : BB20160278
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Bonding investigation on some Europium(III) complexes by combining DFT calculation with Eu Mssbauer isomer shifts

Bonding investigation on some Europium(III) complexes by combining DFT calculation with $^{151}$ Eu Mssbauer isomer shifts