02383nas a2200241   4500008004100000022001400041245017700055210006900232260000800301300001100309490000800320520146400328653001501792653003001807653001301837653002301850653004501873100002101918700002201939700002701961700002501988856012802013       2019                        eng d  a1011-134400aEffect of substitution on the excited state photophysical and spectral properties of boron difluoride curcumin complex dye and their derivatives: a time dependent-DFT study0 aEffect of substitution on the excited state photophysical and sp  cOCT  a1115950 v1993 a<p>The optical, charge transport and electronic properties of boron difluoride curcumin (BFC) complex have been explored using the DFT (Density Functional Theory) method and B3LYP functional with the combination of 6-31 + G(d,p) as a basis set. The influence of substitution with various electron releasing and withdrawing groups on the above properties is analyzed and discussed in this work. The results reveal that the BFC complex on additional electron releasing substitution experiences redshifts in the optical transitions, and this is correlated with the dipole moment, NBO charges, HOMO-LUMO energy gap. Further, the absorption (lambda(abs)) and emission (lambda(ems)) spectra of substituted and unsubstituted BFCs are calculated using Time-Dependent Density Functional Theory (TD-DFT). The results show that the electron releasing groups strongly influence the absorption and emission spectra of BFC. Electron releasing groups in BFC derivatives generate the wavelength shift (Bathochromic), but the electron-withdrawing groups in BFC don't affect the lambda(abs) and lambda(ems) when compare to its original (parent) compound. The output of the research work strongly recommends that the amino, phenyl and N, N'-dimethylamino derivatives are potential candidates to act as fluorescent materials due to enhance the emission behavior of BFC and also can be used as an electron/charge transport material for organic light-emitting diodes (OLEDs).</p>
10aAbsorption10aBoron difluoride curcumin10aEmission10aMolecular orbitals10aTime-dependent density functional theory1 aSelvam, Karthick1 aGandhi, Sivaraman1 aKrishnarnurty, Sailaja1 aGopalakrishnan, Gopu  uhttps://library.ncl.res.in/content/effect-substitution-excited-state-photophysical-and-spectral-properties-boron-difluoride