DFT studies on thiophene acetylide Ru(II) complexes for nonlinear optics: Structure–function relationships and solvent effects

Mendes, Paulo J.; Silva, Tiago J. L.; Carvalho, A.J. Palace; Ramalho, J. P. Prates

doi:10.1016/j.theochem.2010.01.029

Cited by 27 publications

(17 citation statements)

References 75 publications

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“…Thus far such models have not been widely used to model the optical excitations of organometallic complexes with potential for OPV, OLED or OLEFET applications [17][18][19][20]7]. To date the modeling of these complexes has mostly been based on first principles quantum chemistry calculations [21][22][23][24][25][26][27][28][29][30]. Effective Hamiltonian and first principles approaches each have their own set of advantages and drawbacks and combining the two approaches is often extremely powerful [7,31].…”

Section: Introductionmentioning

confidence: 99%

“…One puzzle is that (TD) DFT approaches have been shown to give reasonably accurate predictions for a number of organometalic compounds [21][22][23][24][25][26][27][28][29][30], which one would not expect if there are strong electronic correlations [32,33]. The complementary approach of constructing and solving effective model Hamiltonians can address some of the shortcomings of TDDFT.…”

Section: Introductionmentioning

confidence: 99%

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Electronic correlations in organometallic complexes

Jacko

Powell

2011

Chemical Physics Letters

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We investigate an effective model for organometallic complexes (with potential uses in optoelectronic devices) via both exact diagonalisation and the configuration interaction singles (CIS) approximation. This model captures a number of important features of organometallic complexes, notably the sensitivity of the radiative decay rate to small chemical changes. We find that for large parameter ranges the CIS approximation accurately reproduces the low energy excitations and hence the photophysical properties of the exact solution. This suggests that electronic correlations do \emph{not} play an important role in these complexes. This explains why time-dependent density functional theory works surprisingly well in these complexes.Comment: 11 pages, 6 figure

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Electronic correlations in organometallic complexes

Jacko

Powell

2011

Chemical Physics Letters

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“…In recent years, with the rapid growth of computer power as well as efficient algorithms, NLO calculations have been performed using ab initio methods coupled with derivative methods (discussed later), in particular density functional theory (DFT) [81][82][83][84][85][86]. A detailed discussion of quantum chemical NLO calculations with reference to the metal alkynyl complexes is given in a later section.…”

Section: Sum-over-states (Sos) Methodsmentioning

confidence: 99%

Computational studies of the nonlinear optical properties of organometallic complexes

Kodikara

Stranger

Humphrey

2018

Coordination Chemistry Reviews

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“…Extremely fast switching times, resistance to high intensity radiation, possibility of thin-layer fabrication, and low electric permittivity (related to low-frequency dependence in nonresonant regime) are important properties in favor of organic NLO materials. A variety of inorganic, organic, and organometallic molecular systems have been studied for NLO activity [2][3][4][5][6][7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

A Density Functional Theory Study on Structure and Properties of Benzene and Borazine-Based Chromophores

Ghiasi

Akbari

2014

J. Chil. Chem. Soc.

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Density functional theory (DFT) calculations were employed to investigate the structural characteristics, electronic properties, and nonlinear optical properties of borazine-based chromophores at B3LYP/ 6-311G(d,p) level. We studied the effects of various donor and acceptor substituents (H, F, Cl, Br, Me, NH 2 , OH, COOH, CHO, CN, NO 2 ) on the stability, dipole moment, polarizability, frontier orbitals, structure, the most intense electronic transition, and hyperpolarizabilities. These calculations indicate B-isomer is more stable than N-isomer. On the other hand, the most stable isomer confirms the minimum polarizability and maximum hardness principles in the most molecules. Also, we obtained good linear relations between some of the studied properties. The predicted first hyperpolarizability also shows that the substituted molecules might have a reasonably good nonlinear optical (NLO) behavior.

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DFT studies on thiophene acetylide Ru(II) complexes for nonlinear optics: Structure–function relationships and solvent effects

Cited by 27 publications

References 75 publications

Electronic correlations in organometallic complexes

Electronic correlations in organometallic complexes

Computational studies of the nonlinear optical properties of organometallic complexes

A Density Functional Theory Study on Structure and Properties of Benzene and Borazine-Based Chromophores

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