A Rational Design for Dye Sensitizer: Density Functional Theory Study on the Electronic Absorption Spectra of Organoimido-Substituted Hexamolybdates

2013 ◽  
Vol 117 (5) ◽  
pp. 2245-2251 ◽  
Author(s):  
Jing Wang ◽  
Sha Cong ◽  
Shizheng Wen ◽  
Likai Yan ◽  
Zhongmin Su
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Electronic Absorption ◽  
Density Functional ◽  
Rational Design ◽  
Electronic Absorption Spectra ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Dye Sensitizer

scholarly journals Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride

2019 ◽  
Vol 10 (2) ◽  
pp. 95-101
Author(s):  
Sebile Işık Büyükekşi ◽  
Namık Özdemir ◽  
Abdurrahman Şengül
Keyword(s):  
Density Functional Theory ◽  
Electronic Absorption ◽  
13C Nmr ◽  
Density Functional ◽  
Electronic Absorption Spectra ◽  
Chemical Shifts ◽  
Atomic Orbital ◽  
Basis Set ◽  
Functional Theory ◽  
1H And 13C Nmr

A versatile synthetic building block, 2-amino-1,10-phenanthrolin-1-ium chloride (L∙HCl) was synthesized and characterized by IR, 1H and 13C NMR DEPT analysis, UV/Vis and single-crystal X-ray diffraction technique. The molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO), 1H and 13C NMR chemical shifts values of the title compound in the ground state were obtained by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set and compared with the experimental data. Electronic absorption spectrum of the salt was determined using the time-dependent density functional theory (TD-DFT) method at the same level. In the NMR and electronic absorption spectra calculations, the effect of solvent on the theoretical parameters was included using the default model with DMSO as solvent. The obtained theoretical parameters agree well with the experimental findings.

The synergetic effect of aqua ligand and metal site on performance of single-atom catalysts in H2O2 synthesis: a Density Functional Theory Study

2022 ◽  
Author(s):  
Xin-Chen Zhu ◽  
Wei Zhang ◽  
Qian Xia ◽  
Anfu Hu ◽  
Jian Jiang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Rational Design ◽  
Synergetic Effect ◽  
Density Functional Theory Calculations ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Site ◽  
Coordination Field

To study the effect of coordination field on catalytic property is critical for rational design of outstanding electrocatalyst for H2O2 synthesis. Herein, via density functional theory calculations, we built an...

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