Spectroscopy (FT-IR, FT-Raman), hydrogen bonding, electrostatic potential and HOMO-LUMO analysis of tioxolone based on DFT calculations

2016 ◽  
Vol 1121 ◽  
pp. 188-195 ◽  
Author(s):  
Yaping Tao ◽  
Xiaofeng Li ◽  
Ligang Han ◽  
Weiying Zhang ◽  
Zhaojun Liu
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Electrostatic Potential ◽  
Ft Ir ◽  
Homo Lumo ◽  
Ft Raman

Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO–LUMO and NLO properties of 2-nitroacetophenone based on DFT calculations

2016 ◽  
Vol 15 (01) ◽  
pp. 1650007 ◽  
Author(s):  
G. Venkatesh ◽  
M. Govindaraju ◽  
P. Vennila ◽  
C. Kamal
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Chemical Shifts ◽  
Atomic Orbital ◽  
Closed Shell ◽  
Basis Set ◽  
Excitation Energies ◽  
Ft Ir ◽  
Homo Lumo ◽  
Ft Raman

The FT-IR and FT-Raman analyses of 2-nitro acetophenone (2NAP) have been carried out by density functional theory (DFT) calculations based on B3LYP level with 6-31G*/6-311[Formula: see text]G** basis set. The gauge-independent atomic orbital (GIAO) method has been used to get 1H NMR and [Formula: see text]C NMR chemical shifts. From DFT calculations, various parameters such as atomic charges, HOMO–LUMO energies and Dipole moment have been obtained. The molecular electronic potential (MEP) has also been derived for 2NAP. In order to find the electronic excitation energies, oscillator strength and nature of the respective excited states, the closed-shell singlet calculation has been utilized. MOLVIB program has been employed to calculate total energy distribution (TED) and normal coordinate analysis. Natural bond orbital (NBO) analysis has also been carried out by DFT calculations with B3LYP/6-311[Formula: see text]G** basis set.

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