1999
DOI: 10.1016/s0166-1280(98)00624-1
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Density functional studies of aniline and substituted anilines

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Cited by 138 publications
(61 citation statements)
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“…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%
“…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%
“…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%
“…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%