SwePub
Sök i LIBRIS databas

  Extended search

id:"swepub:oai:DiVA.org:su-180423"
 

Search: id:"swepub:oai:DiVA.org:su-180423" > How Molecular Chira...

  • 1 of 1
  • Previous record
  • Next record
  •    To hitlist

How Molecular Chiralities of Bis(mandelato)borate Anions Affect Their Binding Structures With Alkali Metal Ions and Microstructural Properties in Tetraalkylphosphonium Ionic Liquids

Pei, Han-Wen (author)
Stockholms universitet,Institutionen för material- och miljökemi (MMK)
Li, Bin (author)
Laaksonen, Aatto (author)
Stockholms universitet,Institutionen för material- och miljökemi (MMK),Nanjing Tech University, China; Petru Poni Institute of Macromolecular Chemistry, Romania
show more...
Wang, Yong-Lei (author)
Stockholms universitet,Institutionen för material- och miljökemi (MMK)
show less...
 (creator_code:org_t)
2020-02-12
2020
English.
In: Frontiers in Chemistry. - : Frontiers Media SA. - 2296-2646. ; 8
  • Journal article (peer-reviewed)
Abstract Subject headings
Close  
  • Spiroborate anion-based inorganic electrolytes and ionic liquids (ILs) have fascinating electrochemical and tribological properties and have received widespread attention in industrial applications. The molecular chiralities of spiroborate anions have a significant effect on the microstructures and macroscopic functionalities of these ionic materials in application and thus deserve fundamental consideration. In the current work, we performed quantum chemistry calculations to address the binding strength and coordination structures of chiral bis(mandelato)borate ([BMB]) anions with representative alkali metal ions, as well as the electronic properties of alkali metal ion-[BMB] ion pair complexes. The optimized [BMB] conformers are categorized into V-shaped, bent, and twisted structures with varied electrostatic potential contours and conformational energies and distinct alkali metal ion-[BMB] binding structures. Alkali metal ions have additional associations with phenyl groups in V-shaped [BMB] conformers owing to preferential cation-pi interactions. Furthermore, the effects of the molecular chiralities of [BMB] anions on the thermodynamics and microstructural properties of tetraalkylphosphonium [BMB] ILs were studied by performing extensive atomistic interactions. Oxygen atoms in [BMB] anions have competitive hydrogen bonding interactions with hydrogen atoms in cations depending on the molecular chiralities and steric hindrance effects of [BMB] anions. However, the molecular chiralities of [BMB] anions have a negligible effect on the liquid densities of tetraalkylphosphonium [BMB] ILs and the spatial distributions of boron atoms in anions around phosphorous atoms in cations. Enlarging tetraalkylphosphonium cation sizes leads to enhanced cation-anion intermolecular hydrogen bonding and Coulombic interactions due to enhanced segregation of polar groups in apolar networks in heterogeneous IL matrices, as verified by scattering structural functions.

Subject headings

NATURVETENSKAP  -- Kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Keyword

molecular chiralities
bis(mandelato)borate anions
DFT calculations and atomistic simulations
tetraalkylphosphonium ionic liquids
alkali metal ions

Publication and Content Type

ref (subject category)
art (subject category)

Find in a library

To the university's database

  • 1 of 1
  • Previous record
  • Next record
  •    To hitlist

Find more in SwePub

By the author/editor
Pei, Han-Wen
Li, Bin
Laaksonen, Aatto
Wang, Yong-Lei
About the subject
NATURAL SCIENCES
NATURAL SCIENCES
and Chemical Science ...
Articles in the publication
Frontiers in Che ...
By the university
Stockholm University

Search outside SwePub

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.

 
pil uppåt Close

Copy and save the link in order to return to this view