Synthesis, electronic structure investigation of 3-pentyl-2,6-di(furan-2-yl)piperidin-4-one by FT-IR, FT-Raman and UV–Visible spectral studies and ab initio/DFT calculations

2015 ◽  
Vol 151 ◽  
pp. 773-784 ◽  
Author(s):  
M. Arockia doss ◽  
S. Savithiri ◽  
G. Rajarajan ◽  
V. Thanikachalam ◽  
C. Anbuselvan
Keyword(s):  
Electronic Structure ◽  
Dft Calculations ◽  
Ab Initio ◽  
Spectral Studies ◽  
Structure Investigation ◽  
Ft Ir ◽  
Uv Visible ◽  
Ft Raman ◽  
Ab Initio Dft

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N′-dimethylamino pyridine

2008 ◽  
Vol 71 (3) ◽  
pp. 898-906 ◽  
Author(s):  
N. Sundaraganesan ◽  
S. Kalaichelvan ◽  
C. Meganathan ◽  
B. Dominic Joshua ◽  
J. Cornard
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Ft Ir ◽  
Hf And Dft Calculations ◽  
Ab Initio Hf ◽  
Ft Raman

Pyridone substituted phthalocyanines: Photophysico-chemical properties and TD-DFT calculations

2018 ◽  
Vol 22 (01n03) ◽  
pp. 25-31 ◽  
Author(s):  
Şaziye Abdurrahmanoğlu ◽  
Mevlüde Canlıca ◽  
John Mack ◽  
Tebello Nyokong
Keyword(s):  
Electronic Structure ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Chemical Properties ◽  
Quantum Yields ◽  
Visible Absorption ◽  
H Nmr ◽  
Td Dft ◽  
Ft Ir ◽  
Uv Visible

4-(6-methyl-3-nitro-2-oxo-1,2-dihydropyridin-4-yloxy)phthalonitrile has been used to prepare a novel Zn(II) phthalocyanines with four peripheral pyridone substituents. The compound has been characterized by UV-visible absorption, FT-IR and [Formula: see text]H-NMR spectroscopy, elemental analysis and MALDI-TOF mass spectroscopy. The fluorescence, triplet quantum and singlet oxygen quantum yields have been determined and TD-DFT calculations have been used to identify trends in the electronic structure.

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