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E u r o S c i C o n C o n f e r e n c e o n
Chemistry
2018
Chemistry 2018
Journal of Organic & Inorganic Chemistry
ISSN 2472-1123
F e b r u a r y 1 9 - 2 0 , 2 0 1 8
P a r i s , F r a n c e
Page 53
T
he conversion efficiency of DSSC (Dye Sensitized Cell Solar) is defined
by the ability of the electron transport, cheap fabrication, flexibility and
intense absorption in the visible region of the spectrum. In order to find dyes
satisfying these restrictions, many experimental researches have been done
to synthesize and to analyze different molecules. Based on previous studies,
Santosh K et al. synthesized a new complex: [M(dppf) L]; whichM=Ni, Pt and Pd,
L=p-tolylsulfonyl dithiocarbimate. These complexes have been characterized
using spectroscopic methods (IR,
1
H,
13
C and
31
P NMR and UV-Vis), cyclic
voltammetry and crystal X-ray diffraction. Their light harvesting properties
have been investigated and the absorption spectra of these complexes were
measured at room temperature in CH2Cl2 solution. They present absorption
bands near 385-440 nm. This was interpreted to be due to ligand metal charge
transfer (LMCT). The other higher energy bands at 250-350 nm is attributed
to the intraligand charge-transfer (ILCT) transitions. Our contribution to study
these complexes is set theoretical spectra from quantum calculation. For
each complex, a geometry optimization was done to find the optimal structure
at the density functional theory (DFT) level. We used the hybrid functional
B3LYP and PBE0, and 6-31G (d,p) and LANL2DZ basis set. All our calculations
were performed using Gaussian09 package and the analyses of the frontier
molecular orbitals have performed to identify the type of charge transfer. The
electronic spectra were calculated using the time dependant density functional
theory (TD-DFT). Whereas the solvent effects of methylene dichloride have
been included using the integral equation formalism of the polarizable
continuum model (PCM).
Biography
Sefia Brahim is doing her PhD in the field of Computational
Chemistry at the University of Saida, Algeria. She has been com-
pleted Bachelor's degree on Physical Chemistry 2008-2011.and
2011-2013 Master on Computing Chemistry. She has recently
published 3 papers in reputed journals in short time.
safi_mah@hotmail.frCalculation of the electronic absorption spectra of dyes using
time-dependent density-functional theory (TD-DFT)
Sefia Brahim and Houari Brahim
University of Saida, Algeria
Sefia Brahim, J Org Inorg Chem 2018, Volume: 4
DOI: 10.21767/2472-1123-C1-003