DFT Modeling of Polyethylene Chains Cross-linked by Selected ns1 and ns2 Metal Atoms

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F24%3A00598167" target="_blank" >RIV/61388955:_____/24:00598167 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.acs.org/doi/10.1021/acs.jpca.4c04755" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpca.4c04755</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpca.4c04755" target="_blank" >10.1021/acs.jpca.4c04755</a>

Jazyk výsledku

angličtina

Název v původním jazyce

DFT Modeling of Polyethylene Chains Cross-linked by Selected ns1 and ns2 Metal Atoms

Popis výsledku v původním jazyce

We analyze the structures, stabilities, and thermochemical properties of polyethylene (PE) oligomer chains cross-linked by metal (M) atoms through C-M-C bonds. Representative PEn-M-m-PEn complexes contain between 7 and 15 carbon atoms in each oligomer and one to three Li, Be, Mg, Zn, Ag, or Au cross-linking metal elements. PEnM-m-PEn complexes are quasiplanar with nearly parallel PE chains. Their stability is determined by covalent C-M-C bonds accompanied by noncovalent dispersion interactions between PEn chains. Using the CAM-B3LYP+D3BJ+ABC functional, the binding energies of PE15-M-PE15 with respect to two PE15 radicals and metal fragments are225,230,322,551,289, and303 kJ/mol for Li, Ag, Au, Be, Mg, and Zn atoms, respectively. Entropy contributions (109 to 121 kJ/mol at 298.15 K) destabilize all complexes significantly. With two cross-linking metal elements in PE15-M-2-PE15 complexes, binding energies are about double. Complexes with several open-shell Li, Ag, or Au doublet atoms have spins located on separated C-M-C bonds. High-spin PE15-M-m1-PE15-M-m2-PE15 complexes of three PE oligomers cross-linked by up to five doublet metal atoms create parallel PE tubes, which are suggested as elementary cells for modeling magnetic polymer tubes.

Název v anglickém jazyce

DFT Modeling of Polyethylene Chains Cross-linked by Selected ns1 and ns2 Metal Atoms

Popis výsledku anglicky

We analyze the structures, stabilities, and thermochemical properties of polyethylene (PE) oligomer chains cross-linked by metal (M) atoms through C-M-C bonds. Representative PEn-M-m-PEn complexes contain between 7 and 15 carbon atoms in each oligomer and one to three Li, Be, Mg, Zn, Ag, or Au cross-linking metal elements. PEnM-m-PEn complexes are quasiplanar with nearly parallel PE chains. Their stability is determined by covalent C-M-C bonds accompanied by noncovalent dispersion interactions between PEn chains. Using the CAM-B3LYP+D3BJ+ABC functional, the binding energies of PE15-M-PE15 with respect to two PE15 radicals and metal fragments are225,230,322,551,289, and303 kJ/mol for Li, Ag, Au, Be, Mg, and Zn atoms, respectively. Entropy contributions (109 to 121 kJ/mol at 298.15 K) destabilize all complexes significantly. With two cross-linking metal elements in PE15-M-2-PE15 complexes, binding energies are about double. Complexes with several open-shell Li, Ag, or Au doublet atoms have spins located on separated C-M-C bonds. High-spin PE15-M-m1-PE15-M-m2-PE15 complexes of three PE oligomers cross-linked by up to five doublet metal atoms create parallel PE tubes, which are suggested as elementary cells for modeling magnetic polymer tubes.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

1520-5215

Svazek periodika

128

Číslo periodika v rámci svazku

36

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

14

Strana od-do

7634-7647

Kód UT WoS článku

001304112400001

EID výsledku v databázi Scopus

2-s2.0-85202881314