Molecular structure, spectroscopic and quantum chemical studies on 2′-chloro-4-dimethlamino azobenzene

2014 ◽  
Vol 1068 ◽  
pp. 189-197 ◽  
Author(s):  
Hasan Tanak ◽  
Mehmet Toy
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies

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.

Molecular structure, spectroscopic and quantum chemical studies of 1′,3′,3′-trimethylspiro[benzo[f]chromene-3,2′-indoline

2016 ◽  
Vol 1111 ◽  
pp. 108-117 ◽  
Author(s):  
Abdullah M. Asiri ◽  
Cem Cüneyt Ersanlı ◽  
Onur Şahin ◽  
Muhammad Nadeem Arshad ◽  
Salem A. Hameed
Keyword(s):  
Molecular Structure ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies
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