NDLI: Interactions of acylated methylglucoside derivatives with CO2: simulation and calculations

Content Provider	Springer Nature Link
Author	Chang, H. H. Cao, R. X. Yang, C. C. Wei, W. L. Pang, X. Y. Qiao, Y.
Copyright Year	2016
Abstract	Carbohydrates have drawn considerable interest from researchers recently due to their affinity for CO2. However, most of the research in this field has focused on peracetylated derivatives. Compared with acetylated carbohydrates, which have already been studied in depth, methyl d-glucopyranoside derivatives are more stable and could have additional applications. Thus, in the present work, ab initio calculations were performed to elucidate the characteristics of the interactions of methylglucoside derivatives with CO2, and to investigate how the binding energy (ΔE) is affected by isomerization or the introduction of various acyl groups. Four methyl d-glucopyranosides (each with two anomers) bearing acetyl, propionyl, butyryl, and isobutyryl moieties, respectively, were designed as substrates, and the 1:1 complexes of a CO2 molecule with each of these sugar substrates were modeled. The results indicate that ΔE is mainly influenced by interaction distance and the number of negatively charged donors or interacting pairs in the complex; the structure of the acyl group present in the substrate is a secondary influence. Except in the case of methyl 2-O-acetyl-d-glucopyranose, the ΔE values of the α- and β-anomers of each methylglucoside were found to be almost the same. Therefore, we would expect the CO2 affinities of the four derivatives studied here to be as strong as or even stronger than that of peracetylated d-glucopyranose. Graphical Abstract The binding energy between methyl d-glucopyranoside derivatives with various substituted acyl groups and CO2 are evaluated by ab initio calculations. The strong interaction between these methyl dglucopyranoside derivatives and CO2 showed the potential of their application for CO2 capture
Starting Page	1
Ending Page	15
Page Count	15
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	22
Issue Number	1
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2016-01-19
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Ab initio calculations CO2 Methyl d-glucopyranoside Acyl groups Interaction Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Ab initio analysis on the interaction of CO2 binding to peracetated D-glucopyranose

Effect of stepwise microhydration on the guanidinium···π interaction

Ab initio study of the structures and electronic states of small neutral and ionic DABCO – Arn clusters

Deprotonation and acidity characterization of biomass sugars: a first-principles study

Ab initio calculations on the thermodynamic properties of azaborospiropentanes

Hydrogenated superalkalis and their possible applications

Ab initio Molecular Electrostatic Potential Grid Maps for Quantitative Similarity Calculations of Organic Compounds

Ab initio study of weakly bound halogen complexes: RX⋯PH3

Periodic model of an LTA framework

Interactions of acylated methylglucoside derivatives with CO2: simulation and calculations

Similar Documents

Ab initio analysis on the interaction of CO2 binding to peracetated D-glucopyranose

Effect of stepwise microhydration on the guanidinium···π interaction

Ab initio study of the structures and electronic states of small neutral and ionic DABCO – Arn clusters

Deprotonation and acidity characterization of biomass sugars: a first-principles study

Ab initio calculations on the thermodynamic properties of azaborospiropentanes

Hydrogenated superalkalis and their possible applications

Ab initio Molecular Electrostatic Potential Grid Maps for Quantitative Similarity Calculations of Organic Compounds

Ab initio study of weakly bound halogen complexes: RX⋯PH3

Periodic model of an LTA framework

Interactions of acylated methylglucoside derivatives with CO2: simulation and calculations