A mononuclear zinc complex with a diamine: Synthesis, characterization, self assembly, luminescence property and DFT calculations

2021 ◽  
pp. 131598
Author(s):  
Ipsita Mondal ◽  
Snehasis Banerjee ◽  
Shouvik Chattopadhyay
Keyword(s):  
Dft Calculations ◽  
Self Assembly ◽  
Luminescence Property ◽  
Zinc Complex

scholarly journals The Energetics of Hut-Cluster Self-Assembly in Ge/Si(001) from Linear-Scaling DFT Calculations

2008 ◽  
Vol 77 (12) ◽  
pp. 123706 ◽  
Author(s):  
Tsuyoshi Miyazaki ◽  
David R. Bowler ◽  
Michael J. Gillan ◽  
Takahisa Ohno
Keyword(s):  
Dft Calculations ◽  
Self Assembly ◽  
Linear Scaling

Understanding the properties of dithienylethenes functionalized for supramolecular self-assembly: a molecular modeling study

2020 ◽  
Vol 22 (13) ◽  
pp. 6942-6952 ◽  
Author(s):  
Laura Le Bras ◽  
Roxanne Berthin ◽  
Ismaïl Hamdi ◽  
Maroua Louati ◽  
Stéphane Aloïse ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Modeling ◽  
Dft Calculations ◽  
Self Assembly ◽  
Supramolecular Assemblies ◽  
Molecular Modeling Study ◽  
Td Dft ◽  
Modeling Study

The behaviour of light-responsive supramolecular assemblies is rationalized with the help of molecular dynamics and TD-DFT calculations.

Structural and electronic properties of barbituric acid and melamine-containing ribonucleosides as plausible components of prebiotic RNA: implications for prebiotic self-assembly

2017 ◽  
Vol 19 (45) ◽  
pp. 30762-30771 ◽  
Author(s):  
Sarabjeet Kaur ◽  
Purshotam Sharma ◽  
Stacey D. Wetmore
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Self Assembly ◽  
Barbituric Acid ◽  
Structural And Electronic Properties

DFT calculations are employed to assess the fitness of barbituric acid and melamine to act as components of prebiotic RNA.

Electrostatic self-assembly of a AgI/Bi2Ga4O9 p–n junction photocatalyst for boosting superoxide radical generation

2020 ◽  
Vol 8 (7) ◽  
pp. 4083-4090 ◽  
Author(s):  
Jin Liu ◽  
Xingcai Zhang ◽  
Qian Zhong ◽  
Jun Li ◽  
Hongzhang Wu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Self Assembly ◽  
Superoxide Radical ◽  
Superoxide Radicals ◽  
Radical Generation

A novel AgI/Bi2Ga4O9 p–n junction photocatalyst was synthesized by an electrostatic self-assembly approach. Characterization and DFT calculations show that the formation of the p–n junction greatly boosts the generation of superoxide radicals.

Rigid trisporphyrin with 1,3,5-triazine core: Synthesis, spectroscopy, and DABCO-induced self-assembly properties

2020 ◽  
Vol 24 (08) ◽  
pp. 1066-1073
Author(s):  
Chunhua Huang ◽  
Bin Shen ◽  
Kang Wang ◽  
Jing’an Lu ◽  
Xiao’fei Sun
Keyword(s):  
Ir Spectroscopy ◽  
Synergistic Effect ◽  
Self Assembly ◽  
Zinc Complex ◽  
Spectrophotometric Titration ◽  
Spectroscopic Methods ◽  
H Nmr ◽  
Sandwich Type ◽  
Spectrophotometric Titrations ◽  
Application Potential

A rigid Zn–trisporphyrin (1), the Zinc complex of 2,4,6-tris(5,10,15-triphenylporphyrinatozinc)-1,3,5-triazine (2) with three porphyrin moieties bridged by a rigid 1,3,5-triazine group, was synthesized and characterized by a series of spectroscopic methods including mass, 1H NMR, electronic absorption, and IR spectroscopy in addition to elemental analysis. The UV-vis spectrophotometric titration results revealed that along with the addition of the 1,4-diazabicyclo[2.2.2]octane (DABCO) form 0 to 3 equiv, 1 could form a 2:3 sandwich-type coordination cage in chloroform, which then transformed into a 1:3 open complex when the DABCO concentration was more than 3 equiv. Such DABCO-induced self- and disassembly processes were also confirmed by 1H NMR spectrophotometric titrations. In particular, it was demonstrated by comparative studies that the synergistic effect of the three porphyrin moieties linked together by the rigid 1,3,5-triazine group in 1 promoted the formation and stabilization of the 2:3 sandwich-type coordination cage. This result will be helpful towards the fabrication of various self-assembly structures based on metalloporphyrins with application potential in diverse areas such as molecular recognition and separation.

Self-assembly of 2-hydroxy-tri-tert-butylphthalocyaninato zinc into J-type dimer: UV-vis, DFT and spectropotentiometric study

2014 ◽  
Vol 18 (01n02) ◽  
pp. 155-161 ◽  
Author(s):  
Alexander Yu. Tolbin ◽  
Victor E. Pushkarev ◽  
Vladimir B. Sheinin ◽  
Sergey A. Shabunin ◽  
Larisa G. Tomilova
Keyword(s):  
Dft Calculations ◽  
Self Assembly ◽  
Zinc Acetate ◽  
Intramolecular Interactions ◽  
Dimeric Complex ◽  
Tert Butyl ◽  
Vis Spectroscopy ◽  
Selective Formation

The role of the base nature during complexation of 2-hydroxy-9(10),16(17),23(24)-tri-tert-butyl-29H,31H-phthalocyanine ligand (1) with zinc acetate was studied by the UV-vis spectroscopy and DFT calculations. The latter allowed us to explain the selective formation of double-coordinated J-type dimer in the presence of lithium methoxide. Spectropotentiometry was used to study the nucleophilic properties of the dimeric complex in comparison with the corresponding monomer and has demonstrated the strong intramolecular interactions of macrocycles.

Solvothermal Self Assembly of Three Lanthanide(III)-Succinates: Crystal Structure, Topological Analysis and DFT calculations on Water Channel

2021 ◽  
pp. 131094
Author(s):  
Nargis Akhter Ashashi ◽  
Manesh Kumar ◽  
Zaib ul Nisa ◽  
Antonio Frontera ◽  
Subash Chandra Sahoo ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Self Assembly ◽  
Topological Analysis ◽  
Water Channel

scholarly journals Kinked row-induced chirality driven by molecule–substrate interactions

2020 ◽  
Vol 22 (14) ◽  
pp. 7259-7267
Author(s):  
Sergii Snegir ◽  
Yannick J. Dappe ◽  
Oleksiy L. Kapitanchuk ◽  
Delphine Coursault ◽  
Emmanuelle Lacaze
Keyword(s):  
Dft Calculations ◽  
Self Assembly ◽  
The Self ◽  
Substrate Interactions

STM measurements on HOPG, MoS2, and Au[111] together with DFT calculations were employed for establishing of the origin of the self-assembly of 4-cyano-4′-n-decylbiphenyl (10CB) with kinked row structures.

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