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Kotena, ZM; Behjatmanesh-Ardakani, R; Hashim, R; Kotena, ZM (reprint author), Univ Malaya, Dept Chem, Fac Sci, Kuala Lumpur 59100, Malaysia.
AIM and NBO analyses on hydrogen bonds formation in sugar-based surfactants (alpha/beta-d-mannose and n-octyl-alpha/beta-d-mannopyranoside): a density functional theory study
Source PublicationLIQUID CRYSTALS
Language英语
KeywordMolecular-orbital Methods b3lyp/6-311++g-asterisk-asterisk Level Electron-density Dft Glucopyranoside Glycosides Proteins Clusters Behavior Hardness
AbstractDensity functional theory calculations on alpha/beta-d-mannose (alpha/beta-d-Man) and the corresponding glycosides of n-octyl-alpha/beta-d-mannopyranoside (C8O-alpha/beta-d-Man) were carried out for geometrical optimisation and stability predictions at the B3LYP/6-31G level of theory. These compounds are related anomerically, since they differ by only the orientation of the hydroxyl group at the C1 position. The aim of this study is to investigate the effect of the hydroxyl group's orientations (axial vs. equatorial) at the C1 position on the intra-molecular interactions and the conformational stability of these isomers. The structural parameters of X-H center dot center dot center dot Y intra-molecular hydrogen bonds were analysed, while the nature of these bonds was considered using the atoms-in-molecules (AIM) approach. Natural bond orbital (NBO) analysis was used to determine bond orders and the effective non-bonding interactions. We have also reported thermodynamic properties and the electronic properties, such as the highest occupied molecular orbital, lowest unoccupied molecular orbital, ionisation energy, electron affinity, electronic chemical potential, chemical hardness, softness and electrophilicity index in the gas phase for all compounds. These results showed that while alpha-anomers possess only one intra-molecular hydrogen bond, beta-anomers possess two intra-molecular hydrogen bonds, which further confirms the anomalous stability of the latter in the self-assembly phenomena.
2014
ISSN0267-8292
Volume41Issue:6Pages:784-792
Subject AreaPhysics
DOI10.1080/02678292.2014.886731
Indexed BySCI
Funding OrganizationHigh Impact Research Grant [UM.C/625/1/HIR/MOHE/05]; Center information Technology (PTM) from the University of Malaya ; High Impact Research Grant [UM.C/625/1/HIR/MOHE/05]; Center information Technology (PTM) from the University of Malaya ; High Impact Research Grant [UM.C/625/1/HIR/MOHE/05]; Center information Technology (PTM) from the University of Malaya ; High Impact Research Grant [UM.C/625/1/HIR/MOHE/05]; Center information Technology (PTM) from the University of Malaya
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Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/15739
Collection理论物理所科研产出_SCI论文
Corresponding AuthorKotena, ZM (reprint author), Univ Malaya, Dept Chem, Fac Sci, Kuala Lumpur 59100, Malaysia.
Recommended Citation
GB/T 7714
Kotena, ZM,Behjatmanesh-Ardakani, R,Hashim, R,et al. AIM and NBO analyses on hydrogen bonds formation in sugar-based surfactants (alpha/beta-d-mannose and n-octyl-alpha/beta-d-mannopyranoside): a density functional theory study[J]. LIQUID CRYSTALS,2014,41(6):784-792.
APA Kotena, ZM,Behjatmanesh-Ardakani, R,Hashim, R,&Kotena, ZM .(2014).AIM and NBO analyses on hydrogen bonds formation in sugar-based surfactants (alpha/beta-d-mannose and n-octyl-alpha/beta-d-mannopyranoside): a density functional theory study.LIQUID CRYSTALS,41(6),784-792.
MLA Kotena, ZM,et al."AIM and NBO analyses on hydrogen bonds formation in sugar-based surfactants (alpha/beta-d-mannose and n-octyl-alpha/beta-d-mannopyranoside): a density functional theory study".LIQUID CRYSTALS 41.6(2014):784-792.
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