4.7 Article

Cellulose dissolution in ionic liquid from hydrogen bonding perspective: first-principles calculations

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Cellulose conversion to biofuel precursors using conjugated ionic liquid catalyst: An experimental and DFT study

Komal Kumar et al.

Summary: An efficient catalytic system was developed for the conversion of microcrystalline cellulose into 5-hydroxymethyl furfural and levulinic acid using Brunsted acidic ionic liquid (IL) catalysts. Different IL catalysts with large conjugated structures were synthesized and tested, achieving high yields at specific reaction conditions. Density functional theory (DFT) was utilized to analyze key interactions in stable configurations of the IL ion-pairs, providing insight into the electronic properties and chemical reactivity.

APPLIED CATALYSIS A-GENERAL (2021)

Article Engineering, Chemical

Density functional theory study of adsorption of ionic liquids on graphene oxide surface

Yanjing He et al.

Summary: In this study, the interaction between ionic liquids (ILs) and graphene oxide (GO) was investigated using density functional theory. It was found that the adsorption of ILs on GO reduced the HOMO-LUMO energy gap, weakened hydrogen bonding interactions, and charge transfer played a key role in the adsorption process. Additionally, the forces at play depended on whether the ILs were on the hydroxyl side of GO or not, with van der Waals interactions being prominent.

CHEMICAL ENGINEERING SCIENCE (2021)

Article Chemistry, Physical

Experimental and theoretical studies of chitosan dissolution in ionic liquids: Contribution ratio effect of cations and anions

Kehui Hu et al.

Summary: In this study, the contribution ratio effect of ions (cations or anions of ILs) upon chitosan dissolution was elucidated using DFT calculations. The results revealed that cations played a more important role in chitosan dissolution. The hydrogen-bond basicity values of ILs were closely related to the actual dissolution performance.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Physical

The solubility of cellulose in binary mixtures of ionic liquids and dimethyl sulfoxide: Influence of the anion

Yuta Tomimatsu et al.

JOURNAL OF MOLECULAR LIQUIDS (2019)

Article Chemistry, Physical

Dissolution of Cellulose in Room Temperature Ionic Liquids: Anion Dependence

Rajdeep Singh Payal et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

Article Chemistry, Multidisciplinary

Cation does matter: how cationic structure affects the dissolution of cellulose in ionic liquids

Benlian Lu et al.

GREEN CHEMISTRY (2014)

Article Biochemistry & Molecular Biology

Role of Solvent Parameters in the Regeneration of Cellulose from Ionic Liquid Solutions

Lauri K. J. Hauru et al.

BIOMACROMOLECULES (2012)

Article Biochemistry & Molecular Biology

Conformational analysis of cellobiose by electronic structure theories

Alfred D. French et al.

CARBOHYDRATE RESEARCH (2012)

Review Chemistry, Multidisciplinary

Applications of ionic liquids

Divia Dinesh Patel et al.

CHEMICAL RECORD (2012)

Article Chemistry, Multidisciplinary

The effect of hydrogen bond acceptor properties of ionic liquids on their cellulose solubility

Annegret Stark et al.

SCIENCE CHINA-CHEMISTRY (2012)

Article Chemistry, Multidisciplinary

The Building Blocks of Cellulose: The Intrinsic Conformational Structures of Cellobiose, Its Epimer, Lactose, and Their Singly Hydrated Complexes

Emilio J. Cocinero et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)

Review Chemistry, Multidisciplinary

Applications of ionic liquids in the chemical industry

Natalia V. Plechkova et al.

CHEMICAL SOCIETY REVIEWS (2008)

Article Multidisciplinary Sciences

Composition, structure and mechanical properties of several natural cellular materials

Yin ZuoDong et al.

CHINESE SCIENCE BULLETIN (2007)

Article Biochemistry & Molecular Biology

Homogeneous tritylation of cellulose in 1-butyl-3-methylimidazolium chloride

Tina Erdmenger et al.

MACROMOLECULAR BIOSCIENCE (2007)

Article Chemistry, Multidisciplinary

Study of dissolution of cellulose in ionic liquids by computer modeling

N. P. Novoselov et al.

FIBRE CHEMISTRY (2007)

Article Biochemistry & Molecular Biology

An overview of halogen bonding

Peter Politzer et al.

JOURNAL OF MOLECULAR MODELING (2007)

Article Chemistry, Multidisciplinary

Dissolution of cellose with ionic liquids

RP Swatloski et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2002)

Article Chemistry, Physical

From molecules to solids with the DMol3 approach

B Delley

JOURNAL OF CHEMICAL PHYSICS (2000)