In this study, by means of density functional theory calculations, we systematically investigate the adsorption of p-chloroaniline on a series of Pd surfaces, including stepped surfaces, flat surfaces, and clusters. The adsorption energies of p-chloroaniline on these substrates [Pd(221), Pd(211),...
the spectra of P-chloroaniline located at the region from 0.1 to 3 THz were tested by THz-TDS system, and then the geometry structure of p-chloroaniline at the range of 0 THz to 10 THz was optimized, resonance frequency was calculated by Gussian03 software based on the density functional ...
The observed and simulated spectra were found to be well comparable. In the investigation, we adopted density functional theory (DFT) combined with quantum chemical calculations to determine the first-order hyperpolarizability.(c) 2012 Elixir All rights reserved.V.BalakrishnanP.M.Andavan...
The experimental results are well supported by the computed ones on the basis of ab initio and density functional theory calculations.doi:10.1063/1.1288147LinJ.L.J.L.TzengW.B.W.B.AIP PublishingThe Journal of Chemical PhysicsLin J L,,Tzeng W B.Mass analyzed threshold ionization of the 35Cl ...
DensityCharge-transfer complexes2-ChloroanilineChlorotoluenesDensities (ρ), speeds of sound (u) and viscosities (η) are reported for binary mixtures of 2-chloroaniline (CA) with chlorotoluenes [o-chlorotoluene (o-CT), m-chlorotoluene (m-CT), and p-chlorotoluene (p-CT)] over the entire ...
Density functional theory (DFT) and time dependent DFT (TD-DFT) calculations have been carried out at the oligomers of poly(o-chloroaniline-co-o-toluidine)(POTOC), poly(o-chloroaniline)(POC) and poly(o-toluidine) (POT). This work discusses conductivity, structural parameters, spectral ...
00 mol·L~(-1),current density=600 A·m~(-2) and 70 ℃,the yield of 4-chloroaniline was up to 84. 在以螺旋状的铂丝为阳极、螺旋状的铜丝为阴极的无隔膜电解池中,考察了乙醇为溶剂时,4-氯硝基苯质量浓度、电流密度、温度、盐酸浓度对电解还原4-氯硝基苯合成对氯苯胺产率的影响。 3. 0,The...