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
文献类型：期刊论文
| 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 |
| ISSN号 | 0267-8292 |
| 通讯作者 | Kotena, ZM (reprint author), Univ Malaya, Dept Chem, Fac Sci, Kuala Lumpur 59100, Malaysia. |
| 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. |
| 学科主题 | Physics |
| 收录类别 | SCI |
| 资助信息 | High Impact Research Grant [UM.C/625/1/HIR/MOHE/05]; Center information Technology (PTM) from the University of Malaya |
| 原文出处 | http://dx.doi.org/10.1080/02678292.2014.886731 |
| 语种 | 英语 |
| WOS记录号 | WOS:000333880100006 |
| 公开日期 | 2015-06-03 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/15739]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Kotena, ZM,Behjatmanesh-Ardakani, R,&Hashim, R.(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. |
入库方式： OAI收割
来源：理论物理研究所
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