Vibrational Spectroscopic (FTIR And FT-Raman) Studies, HOMO LUMO Analysis, NMR Chemical Shifts And Electrostatic Potential Surface Of 2, 3- Dibromofuran

2015 ◽  
Author(s):  
S. Sruti ◽  
M.P. Rasheed
Keyword(s):  
Electrostatic Potential ◽  
Potential Surface ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Electrostatic Potential Surface ◽  
Homo Lumo ◽  
Ft Raman

A boron-exposed TiB3 monolayer with a lower electrostatic-potential surface as a higher-performance anode material for Li-ion and Na-ion batteries

2020 ◽  
Vol 22 (39) ◽  
pp. 22236-22243
Author(s):  
Rong Li ◽  
Yatong Wang ◽  
Li-Chun Xu ◽  
Jiale Shen ◽  
Wenyang Zhao ◽  
...  
Keyword(s):  
Anode Material ◽  
Electrostatic Potential ◽  
Anode Materials ◽  
High Performance ◽  
Potential Surface ◽  
Major Obstacle ◽  
Electrostatic Potential Surface ◽  
Li Ion

The lack of high-performance anode materials has become a major obstacle to the development of Li- and Na-ion batteries.

scholarly journals Molecular Structure and Quantum Chemical Calculations of 2, 4-difluoroanisole

2020 ◽  
Vol 8 (4S4) ◽  
pp. 125-130
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical ◽  
Chemical Shifts ◽  
Vibrational Analysis ◽  
1H And 13C Nmr ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Homo Lumo ◽  
Orbital Analysis ◽  
Ft Raman

FTIR / FT-Raman spectra in the regions 4000-400 cm-1 /3500-50 cm-1 are utilized for studying the molecular vibrations of 2,4-difluoroanisole (DFA). The optimized molecular structure and vibrational analysis of the DFA were estimated with the experimental as well as quantum chemical studies from ab initio and DFT calculations. The chemical shifts of 1H and 13C NMR were calculated. In addition, the thermodynamic and important electronic properties like HOMO-LUMO, NPA charge analyses have been examined. With the aid of NBO (Natural Bond Orbital) analysis, inter and intra molecular interactions are also illustrated.

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