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题名: 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
作者: Kotena, ZM ;  Behjatmanesh-Ardakani, R ;  Hashim, R
刊名: LIQUID CRYSTALS
出版日期: 2014
卷号: 41, 期号:6, 页码:784-792
关键词: MOLECULAR-ORBITAL METHODS ;  B3LYP/6-311++G-ASTERISK-ASTERISK LEVEL ;  ELECTRON-DENSITY ;  DFT ;  GLUCOPYRANOSIDE ;  GLYCOSIDES ;  PROTEINS ;  CLUSTERS ;  BEHAVIOR ;  HARDNESS
学科分类: Physics
DOI: 10.1080/02678292.2014.886731
通讯作者: Kotena, ZM (reprint author), Univ Malaya, Dept Chem, Fac Sci, Kuala Lumpur 59100, Malaysia.
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
英文摘要: 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.
资助者: High Impact Research Grant [UM.C/625/1/HIR/MOHE/05]; Center information Technology (PTM) from the University of Malaya
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000333880100006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15739
Appears in Collections:理论物理所2014年知识产出 _期刊论文

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Recommended Citation:
Kotena, ZM,Behjatmanesh-Ardakani, R,Hashim, R. 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.
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