Single-Molecule Investigations of Conformation Adaptation of Porphyrins on Surfaces

Zhang, Qiushi1,2; Zheng, Xiaoyan2,3; Kuang, Guowen1,2; Wang, Weihua1; Zhu, Lizhe2,3; Pang, Rui4; Shi, Xingqiang4; Shang, Xuesong5,6; Huang, Xuhui2,3; Liu, Pei Nian5,6; Lin, Nian1,2

2017-03-16

10.1021/acs.jpclett.7b00007

Journal of Physical Chemistry Letters   影响因子和分区

1948-7185

The porphyrin macrocyclic core features dynamic conformational transformations in free space because of its structural flexibility. Once attached to a substrate, the molecule substrate interaction often restricts this flexibility and stabilizes the porphyrin in a specific conformation. Here using molecular dynamic and density-functional theory simulations and scanning tunneling microscopy and spectroscopy, we investigated the conformation relaxation and stabilization processes of two porphyrin derivatives (5,15-dibromopheny1-10,20-diphenylporphyrin, Br2TPP, and 5,15-diphenylporphyrin, DPP) adsorbed on Au(111) and Pb(111) surfaces. We found that Br2TPP adopts either dome or saddle conformations on Au(111) but only the saddle conformation on Pb(111), whereas DPP deforms to a ruffled conformation on Au(111). We also resolved the structural transformation pathway of Br2TPP from the free-space conformations to the surface-anchored conformations. These findings provide unprecedented insights revealing the conformation adaptation process. We anticipate that our results may be useful for controlling molecules. the conformation of surface-anchored porphyrin molecules.

SCI ; EI

英语

NI期刊

其他

Science Fund for Creative Research Groups[21421004]

Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics

Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical

WOS:000396975600024

AMER CHEMICAL SOC

20171203453094

Density functional theory ; Molecular dynamics ; Molecules ; Porphyrins ; Scanning tunneling microscopy

Physical Chemistry:801.4 ; Organic Compounds:804.1 ; Atomic and Molecular Physics:931.3

Web of Science

1.Hong Kong Univ Sci & Technol, Dept Phys, Hong Kong, Hong Kong, Peoples R China
2.Chinese Natl Engn Res Ctr Tissue Restorat & Recon, Hong Kong Branch, Hong Kong, Hong Kong, Peoples R China
3.Hong Kong Univ Sci & Technol, Dept Chem, Hong Kong, Hong Kong, Peoples R China
4.South Univ Sci & Technol China, Dept Phys, Shenzhen 518055, Guangdong, Peoples R China
5.East China Univ Sci & Technol, Shanghai Key Lab Funct Mat Chem, Meilong Rd 130, Shanghai, Peoples R China
6.East China Univ Sci & Technol, Inst Fine Chem, Meilong Rd 130, Shanghai, Peoples R China

Zhang, Qiushi,Zheng, Xiaoyan,Kuang, Guowen,et al. Single-Molecule Investigations of Conformation Adaptation of Porphyrins on Surfaces[J]. Journal of Physical Chemistry Letters,2017,8(6):1241-1247.

Zhang, Qiushi.,Zheng, Xiaoyan.,Kuang, Guowen.,Wang, Weihua.,Zhu, Lizhe.,...&Lin, Nian.(2017).Single-Molecule Investigations of Conformation Adaptation of Porphyrins on Surfaces.Journal of Physical Chemistry Letters,8(6),1241-1247.

Zhang, Qiushi,et al."Single-Molecule Investigations of Conformation Adaptation of Porphyrins on Surfaces".Journal of Physical Chemistry Letters 8.6(2017):1241-1247.