Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound

Chun Xiang Wang; Yong Li; Zhi Feng Li; Zhi Jun Liu; Edward F. Valeev; Lyudmila V. Moskaleva

doi:10.1021/acs.jpca.9b11089

Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound

Chun Xiang Wang
, Yong Li^*
, Zhi Feng Li
, Zhi Jun Liu
, Edward F. Valeev
, Lyudmila V. Moskaleva

^*此作品的通讯作者

Jiangxi University of Science and Technology
University of Bremen
Virginia Polytechnic Institute and State University
University of The Free State

科研成果: 期刊稿件 › 文章 › 同行评审

7 引用（Scopus）

摘要

A new terbium (III) luminescent compound {[Tb₂(PDC)₂(ox)(H₂O)₄](H₂O)₂}_n was synthesized by the self-assembly of Tb³⁺ ions with 3,5-pyridinedicarboxylate (PDC) and oxalate (ox) ligands and characterized by fluorescence spectroscopy and single-crystal X-ray diffraction. The density functional theory (DFT) and high-level correlated ab initio wave function methods with Spin-Orbit Coupling correction (CASSCF/SO and CAS-NEVPT2/SOC) were successfully applied to predict the absorption and emission spectra of this strongly correlated lanthanide system in excellent agreement with the experimental results.

源语言	英语
页（从-至）	82-89
页数	8
期刊	Journal of Physical Chemistry A
卷	124
期	1
DOI	https://doi.org/10.1021/acs.jpca.9b11089
出版状态	已出版 - 9 1月 2020
已对外发布	是

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title = "Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound",

abstract = "A new terbium (III) luminescent compound \{[Tb2(PDC)2(ox)(H2O)4](H2O)2\}n was synthesized by the self-assembly of Tb3+ ions with 3,5-pyridinedicarboxylate (PDC) and oxalate (ox) ligands and characterized by fluorescence spectroscopy and single-crystal X-ray diffraction. The density functional theory (DFT) and high-level correlated ab initio wave function methods with Spin-Orbit Coupling correction (CASSCF/SO and CAS-NEVPT2/SOC) were successfully applied to predict the absorption and emission spectra of this strongly correlated lanthanide system in excellent agreement with the experimental results.",

author = "Wang, \{Chun Xiang\} and Yong Li and Li, \{Zhi Feng\} and Liu, \{Zhi Jun\} and Valeev, \{Edward F.\} and Moskaleva, \{Lyudmila V.\}",

note = "Publisher Copyright: {\textcopyright} 2019 American Chemical Society.",

year = "2020",

month = jan,

day = "9",

doi = "10.1021/acs.jpca.9b11089",

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TY - JOUR

T1 - Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound

AU - Wang, Chun Xiang

AU - Li, Yong

AU - Li, Zhi Feng

AU - Liu, Zhi Jun

AU - Valeev, Edward F.

AU - Moskaleva, Lyudmila V.

PY - 2020/1/9

Y1 - 2020/1/9

N2 - A new terbium (III) luminescent compound {[Tb2(PDC)2(ox)(H2O)4](H2O)2}n was synthesized by the self-assembly of Tb3+ ions with 3,5-pyridinedicarboxylate (PDC) and oxalate (ox) ligands and characterized by fluorescence spectroscopy and single-crystal X-ray diffraction. The density functional theory (DFT) and high-level correlated ab initio wave function methods with Spin-Orbit Coupling correction (CASSCF/SO and CAS-NEVPT2/SOC) were successfully applied to predict the absorption and emission spectra of this strongly correlated lanthanide system in excellent agreement with the experimental results.

AB - A new terbium (III) luminescent compound {[Tb2(PDC)2(ox)(H2O)4](H2O)2}n was synthesized by the self-assembly of Tb3+ ions with 3,5-pyridinedicarboxylate (PDC) and oxalate (ox) ligands and characterized by fluorescence spectroscopy and single-crystal X-ray diffraction. The density functional theory (DFT) and high-level correlated ab initio wave function methods with Spin-Orbit Coupling correction (CASSCF/SO and CAS-NEVPT2/SOC) were successfully applied to predict the absorption and emission spectra of this strongly correlated lanthanide system in excellent agreement with the experimental results.

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VL - 124

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 1

ER -

Combined Relativistic Ab Initio Multireference and Experimental Study of the Electronic Structure of Terbium Luminescent Compound

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