PCM/TD-DFT analysis of 1-bromo-2,3-dichlorobenzene – A combined study of experimental (FT-IR and FT-Raman) and theoretical calculations

2013 ◽  
Vol 105 ◽  
pp. 497-508 ◽  
Author(s):  
M. Arivazhagan ◽  
P. Muniappan ◽  
R. Meenakshi ◽  
G. Rajavel
Keyword(s):  
Theoretical Calculations ◽  
Td Dft ◽  
Ft Ir ◽  
Ft Raman

Vibrational spectra of solid cis- and trans-2-thioxohexahydroquinazolin-4(1H)-one and theoretical calculations towards the interpretation of its thermal reactivity

RSC Advances ◽  
2015 ◽  
Vol 5 (54) ◽  
pp. 43345-43352 ◽  
Author(s):  
A. G. Iriarte ◽  
W. J. Peláez ◽  
F. Fülöp ◽  
G. A. Argüello
Keyword(s):  
Ir Spectra ◽  
Vibrational Spectra ◽  
Solid Phase ◽  
Theoretical Calculations ◽  
Thermal Reactivity ◽  
Ft Ir ◽  
Cis And Trans ◽  
Ft Raman

FT-Raman and FT-IR spectra ofcisandtrans2-thioxohexahydroquinazolin-4(1H)-one are reported. Both compounds are dimers in the solid phase, withC2symmetry. This work contributes to the knowledge of data which are rather scarce for quinazolinones.

scholarly journals Structural, electronic and optical properties of 2,5-dichloro-p-xylene: experimental and theoretical calculations using DFT method

RSC Advances ◽  
2017 ◽  
Vol 7 (3) ◽  
pp. 1401-1412 ◽  
Author(s):  
G. Venkatesh ◽  
M. Govindaraju ◽  
C. Kamal ◽  
P. Vennila ◽  
S. Kaya
Keyword(s):  
Optical Properties ◽  
Vibrational Spectra ◽  
Theoretical Calculations ◽  
Dft Method ◽  
Electronic And Optical Properties ◽  
Ft Ir ◽  
Ft Raman

The vibrational spectra including FT-IR and FT-Raman for 2,5-dichloro-p-xylene (DCPX) have been recorded.

scholarly journals Spectroscopic (FT-IR, FT-Raman, UV, 1H and 13C NMR) insights, electronic profiling and DFT computations on ({(E)-[3-(1H-imidazol-1-yl)-1-phenylpropylidene] amino}oxy)(4-nitrophenyl)methanone, an imidazole-bearing anti-Candida agent

2018 ◽  
Vol 16 (1) ◽  
pp. 50-63 ◽  
Author(s):  
Lamya H. Al-Wahaibi ◽  
Munusamy Govindarajan ◽  
Ali A. El-Emam ◽  
Mohamed I. Attia
Keyword(s):  
Density Functional Theory ◽  
Title Compound ◽  
Density Functional ◽  
Orbital Method ◽  
Functional Theory ◽  
Nmr Characterization ◽  
Td Dft ◽  
Ft Ir ◽  
C Nmr ◽  
Ft Raman

AbstractThe anti-Candida agent, ({(E)-[3-(1H-imidazol-1-yl)-1-phenylpropylidene]amnio}oxy(4-nitropheny) methanone (IPAONM), was subjected to comprehensive spectroscopic (FT-IR, FT-Raman, UV–Vis 1H and 13C NMR) characterization as well as Hartree Fock and density functional theory computation studies. The selected optimized geometric bond lengths and bond angles of the IPAONM molecule were compared with the experimental values. The calculated wavenumbers have been scaled and compared with the experimental spectra. Mulliken charges and natural bond orbital analysis of the title molecule were calculated and interpreted. The energy and oscillator strengths of the IPAONM molecule were calculated by time-dependent density functional theory (TD-DFT). In addition, frontier molecular orbitals and molecular electrostatic potential diagram of the title compound were computed and analyzed. A study on the electronic properties, such as HOMO, HOMO-1, LUMO and LUMO+1 energies was carried out using TD-DFT approach. The 1H and 13C NMR chemical shift values of the title compound were calculated by the gauge independent atomic orbital method and compared with the experimental results.

scholarly journals FT-IR, FT-Raman, Homo-Lumo and UV-Visible Spectral Analysis of E-(N′-(1H-INDOL-3YL) Methylene Isonicotinohydrazide)

2017 ◽  
Vol 1 (3) ◽  
pp. 1-37
Author(s):  
D. Sumathi ◽  
H. Saleem ◽  
A. Nathiya ◽  
N. RameshBabu ◽  
D. Usha
Keyword(s):  
Energy Gap ◽  
Solid Phase ◽  
Basis Set ◽  
Excitation Energies ◽  
B3lyp Method ◽  
Td Dft ◽  
Ft Ir ◽  
Experimental Values ◽  
Homo Lumo ◽  
Ft Raman

A combined experimental and theoretical study on molecular and vibrational structure of E-N¢ (ICINH) had been carried out. The FTIR, FT-Raman and UV-Vis spectra of ICINH were recorded in the solid phase. The optimized geometry was calculated by B3LYP method with 6-311++G(d,p) level of basis set. The harmonic vibrational frequencies, IR intensities and Raman scattering activities of the title compound were calculated at same level of theory. The scaled theoretical wavenumber showed very good agreement with the experimental values. The mulliken charges and thermodynamic functions of the ICINH were also performed at same level of theory. NLO and a study on the electronic properties such as excitation energies and wavelength, were performed by TD-DFT approach. HOMO–LUMO energy gap was also calculated and interpreted.

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