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

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

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.

Original language	English
Pages (from-to)	82-89
Number of pages	8
Journal	Journal of Physical Chemistry A
Volume	124
Issue number	1
DOIs	https://doi.org/10.1021/acs.jpca.9b11089
Publication status	Published - 9 Jan 2020
Externally published	Yes

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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",

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

language = "English",

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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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DO - 10.1021/acs.jpca.9b11089

M3 - Article

C2 - 31815471

AN - SCOPUS:85077642750

SN - 1089-5639

VL - 124

SP - 82

EP - 89

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

Abstract

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