...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Intrinsic Ladders of Affinity for Amino-Acid-Analogues on Boron Nitride Nanomaterials: A B3LYP-D2*Periodic Study
【24h】

Intrinsic Ladders of Affinity for Amino-Acid-Analogues on Boron Nitride Nanomaterials: A B3LYP-D2*Periodic Study

机译：氮化硼纳米材料上氨基酸酸类似物的内在亲和力阶梯：B3LYP-D2 *定期研究

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

A systematic computational study of the gas-phase adsorption of different amino-acid-analogues (AA-ans) on a (6,0) boron nitride nanotube (BNNT) and on a boron nitride monolayer (BNML) has been performed by means of B3LYP-D2* periodic calculations. The AA-ans are CH3-R molecules, where R represents functional groups present in amino acid side chains, i.e., OH, COOH, CONH2, NH2, imidazole, guanidine, phenyl, phenol, indole, and CONHCH3. On (6,0) BNNT, AA-an species containing N electron donor groups (i.e., R = NH2, imidazole, and guanidine) are strongly chemisorbed through dative interactions between the N atom of the AA-an and a B atom of the nanotube and present the largest adsorption energies (Delta E-ads). For AA-an bearing aromatic rings (i.e., R = phenyl, phenol and indole) and R = CONHCH3, adsorption is driven by p-stacking interactions (with lower Delta E-ads values than the previous group), while for AA-an with O electron donor groups and H-bonding donor groups (i.e., R = OH, COOH, and CONH2) adsorption is dictated by dispersion of moderate strength alongside weak dative and H-bond interactions, thus presenting the lowest Delta E-ads. Significant differences are found on BNMLs. All adducts form by means of dispersion interactions of a different nature. The most stable adducts are those establishing pi-stacking interactions, in which the pi-systems of the AA-ans are aromatic rings (i.e., R = phenyl, phenol, indole, and imidazole). The AA-an group presenting the second most favorable Delta E-ads also presents p-stacking interactions, but the p-system is a single double-bond (i.e., R = COOH, CONH2, guanidine, and CONHCH3), whereas for R = NH2 and OH adsorption is due to CH-pi interactions. On the basis of the computed adsorption energies, intrinsic affinity scales of the considered AA-ans for BN nanomaterials are proposed, which can give hints about those lateral chains responsible for the protein/BN nanomaterial interaction.
机译：通过（6,0）氮化硼纳米管（BNNT）和氮化硼单层（BNML）进行了不同氨基酸类似物（AA-ans）气相吸附的系统计算研究。 B3LYP-D2 *定期计算。 AA-ans是CH3-R分子，其中R代表氨基酸侧链中存在的官能团，即OH，COOH，CONH2，NH2，咪唑，胍，苯基，苯酚，吲哚和CONHCH3。在（6,0）BNNT上，AA-an包含N个电子供体基团（即R = NH2，咪唑和胍）通过Aa-an的N原子与BNNT的B原子之间的键相互作用被强烈化学吸附。碳纳米管，并表现出最大的吸附能（ΔE-ads）。对于带有AA-an的芳香环（即R =苯基，苯酚和吲哚）和R = CONHCH3，吸附是由p堆积相互作用驱动的（Delta E-ads值比上一组低），而对于AA-an具有O电子供体基团和H键供体基团（即R = OH，COOH和CONH2）的吸附是由中等强度的分散以及弱的导数和H键相互作用共同决定的，因此呈现出最低的Delta E-ads。在BNML上发现了显着差异。所有加合物通过不同性质的分散相互作用形成。最稳定的加合物是那些建立pi堆积相互作用的加合物，其中AA-ans的pi系统是芳环（即R =苯基，苯酚，吲哚和咪唑）。呈现第二好的Delta E-ads的AA-an组也呈现p堆积相互作用，但是p系统是单个双键（即R = COOH，CONH2，胍和CONHCH3），而对于R = NH2和OH的吸附归因于CH-pi相互作用。在计算出的吸附能的基础上，提出了考虑的AA-ans对BN纳米材料的固有亲和力尺度，这可以为那些负责蛋白质/ BN纳米材料相互作用的侧链提供暗示。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号