ChemInform Abstract: THE SYNTHESIS OF CARBODIIMIDES FROM N,N′-DISUBSTITUTED THIOUREAS AND 1-CHLOROBENZOTRIAZOLE OR TRICHLORO-ISOCYANURIC ACID

1975 ◽  
Vol 6 (11) ◽  
pp. no-no
Author(s):  
S. FURUMOTO
Keyword(s):  
2015 ◽  
Vol 8 (3) ◽  
pp. 2197-2221
Author(s):  
Theraviyum Chithambarathanu ◽  
M. Darathi ◽  
J. DaisyMagdaline ◽  
S. Gunasekaran

The molecular vibrations of Trichloro isocyanuric acid (C3Cl3N3O3) and Trithio cyanuric acid (C3H3N3S3) have been investigated in polycrystalline sample at room temperature by Fourier Transform Infrared (FT-IR) and FT-Raman spectroscopies in the region 4000-450 cm-1 and 4000-50 cm-1 respectively, which provide a wealth of structural information about the molecules. The spectra are interpreted with the aid of normal co-ordinate analysis following full structure optimization and force field calculations based on density functional theory   (DFT) using standard B3LYP / 6-311++ G (d, p) basis set for investigating the structural and spectroscopic properties. The vibrational frequencies are calculated and the scaled values are compared with experimental FT-IR and FT-Raman spectra. The scaled theoretical wave numbers shows very good agreement with experimental ones. The complete vibrational assignments are performed on the basis of potential energy distribution (PED) of vibrational modes, calculated with scaled quantum (SQM) method. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that change in electron density (ED) in σ* and π* anti-bonding orbitals and second order delocalization   energy (E2) confirm the occurrence of Intra molecular Charge Transfer (ICT) within the molecule. The thermodynamic properties like heat capacity, entropy, enthalpy and zero point energy have been calculated for the molecule. The frontier molecular orbitals have been visualized and the HOMO-LUMO energy gap has been calculated. The Molecular Electrostatic Potential (MEP) analysis reveals the sites for electrophilic attack and nucleophilic reactions in the molecule.


Author(s):  
Sergey A. Shteingolts ◽  
Julia K. Voronina ◽  
Liliya F. Saifina ◽  
Marina M. Shulaeva ◽  
Vyacheslav E. Semenov ◽  
...  

The crystal and electronic structure of an isocyanuric acid derivative was studied by high-resolution single-crystal X-ray diffraction within the Hansen–Coppens multipole formalism. The observed deformation electron density shows signs of thermal smearing. The experimental picture meaningfully assigned to the consequences of unmodelled anharmonic atomic motion. Straightforward simultaneous refinement of all parameters, including Gram–Charlier coefficients, resulted in more significant distortion of apparent static electron density, even though the residual density became significantly flatter and more featureless. Further, the method of transferring multipole parameters from the model refined against theoretical structure factors as an initial guess was employed, followed by the subsequent block refinement of Gram–Charlier coefficients and the other parameters. This procedure allowed us to appropriately distinguish static electron density from the contaminant smearing effects of insufficiently accounted atomic motion. In particular, some covalent bonds and the weak π...π interaction between isocyanurate moieties were studied via the mutual penetration of atomic-like kinetic and electrostatic potential φ-basins with complementary atomic ρ-basins. Further, local electronic temperature was applied as an advanced descriptor for both covalent bonds and noncovalent interactions. Total probability density function (PDF) of nuclear displacement showed virtually no negative regions close to and around the atomic nuclei. The distribution of anharmonic PDF to a certain extent matched the residual electron density from the multipole model before anharmonic refinement. No signs of disordering of the sulfonyl group hidden in the modelled anharmonic motion were found in the PDF.


2004 ◽  
Vol 49 (5) ◽  
pp. 721-727 ◽  
Author(s):  
Ch. Grogger ◽  
S.G. Fattakhov ◽  
V.V. Jouikov ◽  
M.M. Shulaeva ◽  
V.S. Reznik

Eisei kagaku ◽  
1998 ◽  
Vol 44 (6) ◽  
pp. 442-450 ◽  
Author(s):  
Kiyotaka SAITA ◽  
Mariko TACHIKAWA ◽  
Masakatsu TEZUKA ◽  
Ryoji SAWAMURA

1999 ◽  
Vol 13 (8) ◽  
pp. 903-930 ◽  
Author(s):  
José Iniesta-Jaén ◽  
M. Mercedes Pastor-Blas ◽  
M. MAR MAHIQUES-BUJANDA ◽  
JOSÉ MIGUEL MARTÍN-MARTÍNEZ ◽  
John G Dillard
Keyword(s):  

2015 ◽  
Vol 799-800 ◽  
pp. 952-956
Author(s):  
Marina Corral Bobadilla ◽  
Eliseo P. Vergara Gonzalez ◽  
Ruben Lostado Lorza ◽  
Fatima Somovilla Gomez ◽  
Roberto Fernández Martínez

This paper shows the design of a device for partial eliminating of isocyanuric acid (ICN) from swimming pool water using melamine additives. The renewal process of swimming pool water through its own purification makes absolutely necessary the elimination of isocyanuric acid that has been accumulated in the water over time. An excess of isocyanuric acid in water will then prevent chlorine effectiveness in the pool water and as a result, becomes harmful to human health. Therefore, the disinfection stage is considered as well as Isocyanuric acid (ICN) stabilization and as doing this is achieved through melamine-photometry filtering of insoluble complex ICN-M. The overall objective of these stages of purification is to eventually eliminate ICN from swimming pool. The overall objective of this device is to eventually eliminate ICN from swimming pool and then make it safe for human uses, a case that has been considered viable technologically and economically in the system treatment.


Sign in / Sign up

Export Citation Format

Share Document