Data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerization

Data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerization

The data presented in this paper are related to the research article entitled “Effect of ligand structure in the trimethylene carbonate polymerization by cationic zirconocene catalysts: A “naked model” DFT study” (Jitonnom and Meelua, 2017) [1]. In this data article, we present 3D molecular informat...

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Main Authors: Jitrayut Jitonnom, Wijitra Meelua
Format: Article
Language:English
Published: Elsevier 2018-10-01
Series:Data in Brief
Online Access:http://www.sciencedirect.com/science/article/pii/S235234091831120X
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spelling doaj-f6b6da7a74db410a968200c7e83f1fdd2020-11-25T01:32:01ZengElsevierData in Brief2352-34092018-10-012018671869Data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerizationJitrayut Jitonnom0Wijitra Meelua1Corresponding author.; Division of Chemistry, School of Science, University of Phayao, Phayao, 56000 ThailandDivision of Chemistry, School of Science, University of Phayao, Phayao, 56000 ThailandThe data presented in this paper are related to the research article entitled “Effect of ligand structure in the trimethylene carbonate polymerization by cationic zirconocene catalysts: A “naked model” DFT study” (Jitonnom and Meelua, 2017) [1]. In this data article, we present 3D molecular information of 29 zirconocene catalysts that differ in electronic and steric properties. The data contains all cationic species along the initiation and first propagation step of the polymerization, which are provided in a PDB format that can be used for further studies.http://www.sciencedirect.com/science/article/pii/S235234091831120X
collection DOAJ
language English
format Article
sources DOAJ
author Jitrayut Jitonnom
Wijitra Meelua
spellingShingle Jitrayut Jitonnom
Wijitra Meelua
Data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerization
Data in Brief
author_facet Jitrayut Jitonnom
Wijitra Meelua
author_sort Jitrayut Jitonnom
title Data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerization
title_short Data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerization
title_full Data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerization
title_fullStr Data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerization
title_full_unstemmed Data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerization
title_sort data on electronic structures for the study of ligand effects on the zirconocene-mediated trimethylene carbonate polymerization
publisher Elsevier
series Data in Brief
issn 2352-3409
publishDate 2018-10-01
description The data presented in this paper are related to the research article entitled “Effect of ligand structure in the trimethylene carbonate polymerization by cationic zirconocene catalysts: A “naked model” DFT study” (Jitonnom and Meelua, 2017) [1]. In this data article, we present 3D molecular information of 29 zirconocene catalysts that differ in electronic and steric properties. The data contains all cationic species along the initiation and first propagation step of the polymerization, which are provided in a PDB format that can be used for further studies.
url http://www.sciencedirect.com/science/article/pii/S235234091831120X
work_keys_str_mv AT jitrayutjitonnom dataonelectronicstructuresforthestudyofligandeffectsonthezirconocenemediatedtrimethylenecarbonatepolymerization
AT wijitrameelua dataonelectronicstructuresforthestudyofligandeffectsonthezirconocenemediatedtrimethylenecarbonatepolymerization
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