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

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.

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Analysis of vibrational spectra (FT-IR and FT-Raman) and nonlinear optical properties of organic 2-chloro-p-xylene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.03.043 ◽

2012 ◽

Vol 94 ◽

pp. 36-47 ◽

Cited By ~ 12

Author(s):

M. Govindarajan ◽

M. Karabacak

Keyword(s):

Optical Properties ◽

Vibrational Spectra ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Ft Ir ◽

Ft Raman

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Structural, vibrational (FT-IR and FT-Raman) and UV–Vis spectral analysis of 1-phenyl-3-(1,2,3-thiadiazol-5-yl)urea by DFT method

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.03.084 ◽

2012 ◽

Vol 95 ◽

pp. 331-340 ◽

Cited By ~ 11

Author(s):

C. Meganathan ◽

S. Sebastian ◽

I. Sivanesan ◽

Keun Woo Lee ◽

Byoung Ryong Jeong ◽

...

Keyword(s):

Spectral Analysis ◽

Dft Method ◽

Ft Ir ◽

Ft Raman

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Structure and vibrational spectra of melaminium bis(trifluoroacetate) trihydrate: FT-IR, FT-Raman and quantum chemical calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.01.018 ◽

2014 ◽

Vol 125 ◽

pp. 252-263 ◽

Cited By ~ 10

Author(s):

V. Sangeetha ◽

M. Govindarajan ◽

N. Kanagathara ◽

M.K. Marchewka ◽

S. Gunasekaran ◽

...

Keyword(s):

Quantum Chemical Calculations ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Ft Ir ◽

Ft Raman

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

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.11.033 ◽

2013 ◽

Vol 105 ◽

pp. 497-508 ◽

Cited By ~ 17

Author(s):

M. Arivazhagan ◽

P. Muniappan ◽

R. Meenakshi ◽

G. Rajavel

Keyword(s):

Theoretical Calculations ◽

Td Dft ◽

Ft Ir ◽

Ft Raman

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FT-IR, FT-Raman vibrational spectra and molecular structure investigation of 2-chloro-4-methylaniline: A combined experimental and theoretical study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2008.12.047 ◽

2009 ◽

Vol 72 (5) ◽

pp. 1076-1083 ◽

Cited By ~ 36

Author(s):

Mehmet Karabacak ◽

Dilek Karagöz ◽

Mustafa Kurt

Keyword(s):

Molecular Structure ◽

Vibrational Spectra ◽

Theoretical Study ◽

Structure Investigation ◽

Ft Ir ◽

Molecular Structure Investigation ◽

Ft Raman

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Single crystal structure, spectroscopic (FT-IR, FT-Raman, 1H NMR, 13C NMR) studies, physico-chemical properties and theoretical calculations of 1-(4-chlorophenyl)-3-(4-nitrophenyl)triazene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.01.032 ◽

2012 ◽

Vol 90 ◽

pp. 193-201 ◽

Cited By ~ 15

Author(s):

E. Fereyduni ◽

M.K. Rofouei ◽

M. Kamaee ◽

S. Ramalingam ◽

S.M. Sharifkhani

Keyword(s):

Crystal Structure ◽

Single Crystal ◽

1H Nmr ◽

13C Nmr ◽

Theoretical Calculations ◽

Chemical Properties ◽

Nmr Studies ◽

Physico Chemical ◽

Ft Ir ◽

Ft Raman

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Electronic, optical and photocatalytic properties of three-layer perovskite Dion–Jacobson phase CsBa2M3O10(M = Ta, Nb): a DFT study

RSC Advances ◽

10.1039/c5ra13763b ◽

2015 ◽

Vol 5 (108) ◽

pp. 88725-88735 ◽

Cited By ~ 9

Author(s):

Ehsan Zahedi ◽

Mirabbos Hojamberdiev ◽

Maged F. Bekheet

Keyword(s):

Optical Properties ◽

Uv Light ◽

Dft Method ◽

Dft Study ◽

Photocatalytic Properties ◽

Electronic And Optical Properties

This work discloses structural, electronic and optical properties of three-layer perovskite Dion–Jacobson phase CsBa2M3O10(M = Ta, Nb) using the DFT method. These semiconductors are UV-light-responsive photocatalysts.

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