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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
Kotena, ZM; Behjatmanesh-Ardakani, R; Hashim, R; Kotena, ZM (reprint author), Univ Malaya, Dept Chem, Fac Sci, Kuala Lumpur 59100, Malaysia.
2014
发表期刊LIQUID CRYSTALS
ISSN0267-8292
卷号41期号:6页码:784-792
摘要Density 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.
部门归属[Kotena, Zahrabatoul Mosapour ; Hashim, Rauzah] Univ Malaya, Dept Chem, Fac Sci, Kuala Lumpur 59100, Malaysia ; [Behjatmanesh-Ardakani, Reza] Payame Noor Univ, Dept Chem, Tehran, Iran ; [Kotena, Zahrabatoul Mosapour] Chinese Acad Sci, Kavli Inst Theoret Phys China, Beijing, Peoples R China
关键词Molecular-orbital Methods b3lyp/6-311++g-asterisk-asterisk Level Electron-density Dft Glucopyranoside Glycosides Proteins Clusters Behavior Hardness
学科领域Physics
资助者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 ; High Impact Research Grant [UM.C/625/1/HIR/MOHE/05]; Center information Technology (PTM) from the University of Malaya
DOI10.1080/02678292.2014.886731
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收录类别SCI
语种英语
资助者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 ; High Impact Research Grant [UM.C/625/1/HIR/MOHE/05]; Center information Technology (PTM) from the University of Malaya
WOS记录号WOS:000333880100006
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文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/15739
专题理论物理所2014年知识产出
通讯作者Kotena, ZM (reprint author), Univ Malaya, Dept Chem, Fac Sci, Kuala Lumpur 59100, Malaysia.
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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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