Preparation, structure and dimerization of molecular tweezer: Cyanuric acid Core Based Flexible Symmetric linked Pthalimide moiety as a Heteroaromatic System

2021 ◽  
pp. 131743
Author(s):  
Archana Gaurav ◽  
Vishal Prasad Sharma ◽  
Priyanka Sonker ◽  
Ashish Kumar Tewari
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.


ChemInform ◽  
1990 ◽  
Vol 21 (8) ◽  
Author(s):  
Y. NAGAWA ◽  
M. GOTO ◽  
K. HONDA ◽  
H. NAKANISHI

2021 ◽  
Vol 697 ◽  
pp. 178872
Author(s):  
Quoc-Thai Pham ◽  
Wan-Chi Ni ◽  
Anh Ngoc Tram Mai ◽  
Chorng-Shyan Chern
Keyword(s):  

2021 ◽  
Vol 411 ◽  
pp. 128400
Author(s):  
Hongyun Niu ◽  
Weijia Zhao ◽  
Hongzhou Lv ◽  
Yongliang Yang ◽  
Yaqi Cai

Author(s):  
Sadashiva Prabhu S ◽  
Kapilan Natesan ◽  
Nagaraj Shivappa Nayak

AbstractSelective catalytic reduction (SCR) systems are employed by automobile manufacturers for the abatement of environmental pollutants like oxides of nitrogen (NOx) emitted from exhaust gases of diesel engines. In SCR, the urea-water solution (UWS) is injected to exhaust gases in the form of a spray to generate the reducing agent NH3. Deposit formation at lower temperatures is a major concern with this technology. The deposits not only create backpressure but also leak NH3 to the environment as they deplete. It is very important to know the depletion characteristics of deposits formed at lower temperatures in order to assess the NH3 leakage to the environment when the engine exhaust gases attain higher temperatures. In the present work, deposits formed at a low-temperature range of 150–200°C for continuous run along with UWS injection were investigated. Additionally, they were aged at 300°C in the absence of UWS to check the variation in characteristics with the rise of temperature. By gravimetric analysis, it is inferred that the deposits formed at higher pre-age temperatures are less prone to depletion as the temperature increases. The elemental analysis using energy-dispersive X-ray spectroscopy (EDX) indicates slight variation in carbon, nitrogen and oxygen compositions for all the pre-age conditions. As an extended study, the byproducts at pre-age and post-age conditions were investigated through X-ray diffraction (XRD). The compounds like cyanuric acid (CYA) and biuret were not observed when pre-age samples were aged at 300°C. Instead, the compounds like ammelide, ammeline, triuret and melamine were observed. Scanning electron microscope (SEM) study revealed morphological changes in both pre-age and post-age samples. Further, the crystallinity variations were also observed for the changes in the heating cycles during deposit formation. The gravimetric analysis of deposits in pre-age and post-age conditions helps in predicting the amount of deposits for transient load cycles.


2013 ◽  
Vol 36 (6) ◽  
pp. 1054-1060
Author(s):  
Guiwan Koh ◽  
Ee-mei Gui ◽  
Tang-Lin Teo ◽  
Tong-Kooi Lee

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