Density functional studies of aniline and substituted anilines

Vaschetto, Mariana E.; Retamal, B. A.; Monkman, Andrew P.

doi:10.1016/s0166-1280(98)00624-1

Cited by 138 publications

(61 citation statements)

References 53 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…This interaction is common to all aniline derivatives. [5,47] The C-N distance in anilinium sulfate, 1.4196´Å, is similar to the measured value in aniline [48] and (1.43 Å and calculated 1.414´Å) in t-methyl aniline. [49,50] The C 14 -C 16 (C 25 -C 27 ) bond found to be slightly longer than C 14 -C 15 (C 25 -C 26 ) bond of the ring by 0.0025´Å.…”

Section: Geometrical Parameterssupporting

confidence: 82%

FT‐IR, FT‐Raman and SERS spectra of anilinium sulfate

Anto

Varghese

et al. 2009

J Raman Spectroscopy

View full text Add to dashboard Cite

The FT-IR and FT-Raman spectra of anilinium sulfate were recorded and analyzed. The surface-enhanced Raman scattering (SERS) was recorded from a silver electrode. The vibrational wavenumbers of the compound have been computed using the Hartree-Fock/6-31G * basis and compared with the experimental values. The molecule is adsorbed on the silver surface with the benzene ring in a tilted orientation. The presence of amino and sulfate group vibrations in the SERS spectrum reveal the interaction between amino and sulfate groups with the silver surface. The direction of the charge transfer contribution to SERS has been discussed from the frontier orbital theory.

show abstract

Section: Geometrical Parameterssupporting

confidence: 82%

FT‐IR, FT‐Raman and SERS spectra of anilinium sulfate

Anto

Varghese

et al. 2009

J Raman Spectroscopy

View full text Add to dashboard Cite

show abstract

“…Recent theoretical works investigated the structural and electronic properties of substituted aniline oligomers [20,21,24,25]. Oligomers of aniline are considered electron donors, especially the emeraldine form [20].…”

mentioning

confidence: 99%

Large first hyperpolarizabilities of substituted aniline oligomers

Machado

Gama

2005

Int J of Quantum Chemistry

View full text Add to dashboard Cite

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.

show abstract

“…The entire calculations were performed at density functional theory (DFT) levels on a HP Pavilion dv4/Intel(R)Core(TM) Duo CPU T6600 @ 2.20GHz personal computer using Gaussian 03W [36] program package, invoking gradient geometry optimization [37] using Hartree-Fock (HF) and Becke's three parameter hybrid functional (B3) [31] model using the Lee-Yang-Parr (LYP) correlation functional [32] (B3LYP) methods combined with standard 6-31+G (d, p) basis set. The Cartesian representation of the theoretical force constants have been computed at optimized geometry by assuming C s point group symmetry.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The DFT calculations with the hybrid exchange-correlation functional B3LYP [Becke's three parameter (B3) exchange in conjunction with the Lee-Yang-Parr's (LYP) correlation functional] which are especially important in systems containing extensive electron conjugation and electron lone pairs [30][31][32][33][34][35].…”

Section: Introductionmentioning

confidence: 99%