Semiempirical calculations of aniline oligomers hyperpolarisabilities

Machado, Ana E. de A.; Petrov, Dmitri; Falcão, Eduardo H.L.; Gama, A. A. S. da; Azevêdo, W.M. de

doi:10.1016/s0009-2614(02)00345-7

Cited by 20 publications

(29 citation statements)

References 21 publications

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“…These results show the same trend as presented in the nonfunctionalized phenyl-capped tetramers [18]. Hence, extended oligomers (Fig.…”

Section: Resultssupporting

confidence: 85%

“…3). The conformational effect on the polyaniline has been indicated as contributing to the magnitude of the ␤ nonlinear response [18], as well as other properties for this polymer [3]. The obtained values of the first hyperpolarizability (␤) at 1640 nm for all conformers of emeraldine form are numerically large and on the same order of magnitude as other classes of nonlinear material [30,31], indicating that the model substituted aniline oligomers may have potential applications.…”

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confidence: 85%

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Large first hyperpolarizabilities of substituted aniline oligomers

Machado

Gama

2005

Int J of Quantum Chemistry

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Substituted and nonsubstituted aniline oligomers were theoretically investigated. Aniline oligomers with a dicyanoethenyl acceptor group attached at a terminal site of each known structure (emeraldine, pernigraniline, and leucoemeraldine forms), contributing to obtain large first hyperpolarizabilities. The effect of oligomer size on the nonlinear responses was also investigated by considering oligomers with different chain length (tetramers and octamers). The magnitudes of ␤ calculated for the functionalized and nonfunctionalized octamers were larger than for the tetramers and their substituted oligomers. The substituted pernigraniline octamer presented the largest ␤ value among the investigated aniline oligomers. The results of the AM1/TDHF calculations suggest that these aniline-based materials can be good candidates for second-order nonlinear optical materials.

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“…These results show the same trend as presented in the nonfunctionalized phenyl-capped tetramers [18]. Hence, extended oligomers (Fig.…”

Section: Resultssupporting

confidence: 85%

mentioning

confidence: 85%

Large first hyperpolarizabilities of substituted aniline oligomers

Machado

Gama

2005

Int J of Quantum Chemistry

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“…Oligomers have been studied because of their solubility in common solvents and their ability to be crystallized. These properties are different from the polymers themselves, and therefore, allow for their chemical processing 22–25. These features are essential for the construction of devices from mono‐ and multilayer films, single crystals, and other forms.…”

Section: Introductionmentioning

confidence: 99%

“…These features are essential for the construction of devices from mono‐ and multilayer films, single crystals, and other forms. In addition, polymers and their oligomers have been experimentally and theoretically characterized as prominent candidates as nonlinear materials 1–4, 7, 10, 12, 24, 25. In particular, the model trimers of aniline simulate the observed experimental trends for the second hyperpolarizabilties at the Austin Model 1 (AM1) level, using the time‐dependent Hartree‐Fock approach (TDHF), namely AM1/TDHF 26.…”

Section: Introductionmentioning

confidence: 99%

Donor–acceptor diethynylsilane oligomers: A second‐order nonlinear optical material

Machado

Souza

Santos

et al. 2011

J Polym Sci B Polym Phys

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The interest in the study of oligomers has been motivated mainly because of their solubility in common solvents and also their capacity to be crystallized, which allowed for chemical processing leading to important applications in the area of material sciences. In this work, we carried out an investigation of polydiethynylsilane (PDES) decamers substituted with electron donor (D) and acceptor (A) groups, which is certainly of relevance, once PDES itself is known to display large third‐order optical susceptibility. Therefore, density functional theory calculations of static first hyperpolarizability (β) were performed using various functionals with the 6‐31G(d) basis set along with correlated MP2 calculation used as reference for comparison. The influence of A and D substituents on the magnitude of β was investigated by matching the acceptor (dicyanovinyl, nitrobenzene) and donor (propyl, propoxy, and phenylamine) groups attached at both ends of the oligomer. The largest β value was predicted for the derivative having the phenylamine and dicyanovinyl groups, which is around 30 times the relative value for the nonsubstituted decamer, what is a very impressive enhancement reported for the first time in the literature, strongly suggesting that disubstituted diethynylsilane decamers are potential building blocks for molecular‐based materials with second‐order nonlinear responses. © 2011 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 49: 1410–1419, 2011

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“…28 This compound may have large NLO responses. The third-order NLO properties of polyanilines 29 and oligoanilines [30][31][32] have been widely investigated and the size effect of oligomers on the photophysical properties of the dyads or triads that are composed of fullerene C 60 and other moieties has also attracted the interest of several researchers. 33,34 The theoretical investigations of fullerene derivatives have been performed by density functional theory (DFT) [35][36][37] and time-dependent DFT (TDDFT) [38][39][40] for their structural, physical, and chemical properties.…”

Section: Introductionmentioning

confidence: 99%

ELECTRONIC STRUCTURES, EXCITED SPECTRA, AND NONLINEAR OPTICAL PROPERTIES OF N-METHYL–FULLEROPYRROLIDINE–OLIGOANILINE DYADS NMPC₆₀–AN_n (n = 1–5): QUANTUM CHEMISTRY STUDY

Wang

Lin

Zhang

et al. 2010

J. Theor. Comput. Chem.

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The geometrical and electronic structures of a series of dyads NMPC 60 -ANn(n = 1-5) were investigated at B3LYP/6-31G * level. Then, the excited states were calculated at TDB3LYP/3-21G * level to investigate the photophysical properties. The third-order polarizabilities of degenerate four-wave mixing (DFWM), electric-field-induced secondharmonic generation (EFISHG), and third-harmonic generation (THG) were calculated in combination with the sum-over-states (SOS) method. The obtained absorption spectra show a remarkable red shift. The average value of third-order polarizabilities γ away from the resonant region increases with n for NMPC 60 -ANn. The charge transfers from the oligoanilines to C 60 cage make the main contribution to the large third-order polarizabilities of this series of compounds. It is found that γ can be expressed as a function of the chain length of linked oligoaniline and 11.74 × 10 −34 esu is the upper limit after n = 7 for NMPC 60 -ANn in the static state. Keywords: Fulleropyrrolidine derivative; sum-over-states method; polarizability; density functional theory; length dependence. * Corresponding author. 903 J. Theor. Comput. Chem. 2010.09:903-917. Downloaded from www.worldscientific.com by MICHIGAN STATE UNIVERSITY on 02/07/15. For personal use only.

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Semiempirical calculations of aniline oligomers hyperpolarisabilities

Cited by 20 publications

References 21 publications

Large first hyperpolarizabilities of substituted aniline oligomers

Large first hyperpolarizabilities of substituted aniline oligomers

Donor–acceptor diethynylsilane oligomers: A second‐order nonlinear optical material

ELECTRONIC STRUCTURES, EXCITED SPECTRA, AND NONLINEAR OPTICAL PROPERTIES OF N-METHYL–FULLEROPYRROLIDINE–OLIGOANILINE DYADS NMPC₆₀–AN_n (n = 1–5): QUANTUM CHEMISTRY STUDY

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Semiempirical calculations of aniline oligomers hyperpolarisabilities

Cited by 20 publications

References 21 publications

Large first hyperpolarizabilities of substituted aniline oligomers

Large first hyperpolarizabilities of substituted aniline oligomers

Donor–acceptor diethynylsilane oligomers: A second‐order nonlinear optical material

ELECTRONIC STRUCTURES, EXCITED SPECTRA, AND NONLINEAR OPTICAL PROPERTIES OF N-METHYL–FULLEROPYRROLIDINE–OLIGOANILINE DYADS NMPC60–ANn (n = 1–5): QUANTUM CHEMISTRY STUDY

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ELECTRONIC STRUCTURES, EXCITED SPECTRA, AND NONLINEAR OPTICAL PROPERTIES OF N-METHYL–FULLEROPYRROLIDINE–OLIGOANILINE DYADS NMPC₆₀–AN_n (n = 1–5): QUANTUM CHEMISTRY STUDY