Investigations on Growth, Characterization, NCI-RDG, AIM, Molecular Docking and In-Silico ADME Properties of 1,2-Benzene Dicarboxylic Acid Anhydride

Superior single crystal of 1,2-benzene dicarboxylic acid anhydride additionally called Phthalic anhydride (PAN) was developed via solution growth at low temperatures. Single crystal X-ray diffraction investigation revealed the crystal system and unit cell characteristics. The phase stability and crystalline nature were uncovered by powder X-ray diffraction analysis. FT-IR examination was done for the titular material so as to survey the various functional groups. With the use of the VEDA program's relevant resources, vibrational assignments have been made on the concept of Potential Energy Distribution (PED). Density Functional Theory (DFT) was employed to smooth out the molecular structure of PAN and was additionally utilized to consider FT-IR spectrum at molecular level.  Non covalent interactions reduced density gradient (NCI-RDG) analysis has been used for the prediction of the weak interaction in the actual space in terms of the electron density along with its derivatives for PAN. Atoms in Molecules (AIM) analysis was carried for out for PAN. The docking research of the small molecule (PAN) with target protein confirmed that this is a great molecule which docks nicely with numerous targets associated with Hypoxia Inducible Factor 1-α. The absorption, distribution, metabolism, excretion (ADME) characteristics have been calculated with the assist of online server preADMET

Conformational, spectroscopic and nonlinear optical investigations on 1-(4-chlorophenyl)-3-(4-chlorophenyl)-2-propen-1-one: a DFT study

The density functional theory calculations on 1-(4-chlorophenyl)-3-(4-chlorophenyl)-2-propen-1-one (CPCPP) are performed by using B3LYP and HSEh1PBE levels. These methods along with 6-311++G(d,p) basis set have been used to determine optimized molecular geometries, vibrational frequencies, electronic absorption wavelengths and bonding features of CPCPP. The solvent effect on the electronic absorption properties of CPCPP is examined at polar (ethanol and water) and nonpolar (toluene and n-hexane) solvents. In order to find the most stable conformers, conformational analysis is carried out by using B3LYP level. The computed small energy gaps between HOMO and LUMO energies show that the charge transfers occur within CPCPP. DFT calculations have been also performed to investigate the dipole moment (mu), mean polarizability (alpha), anisotropy of polarizability (Delta alpha), first order static hyperpolarizability (beta) for CPCPP. The obtained values show that CPCPP is an excellent candidate to nonlinear optical materials. NBO analysis has been used to investigate the bond strengths, molecular stability, hyperconjugative interactions and intramolecular charge transfer (ICT)

Spectroscopic (FT-IR,H-1 and C-13 NMR) characterization and density functional theory calculations for (Z)-5-(4-nitrobenzyliden)-3-N(2-ethoxyphenyl)-2-thioxo-thiazolidin-4-one (ARNO)

In this work, the vibrational spectral analysis is carried out by using FTIR spectroscopy in the range 4000 -400 cm(-1) (2)-5-(4-nitrobenzyliden)-3-N(2-ethoxypheny1)-2-thioxo-thiazolidin-4-one (ARNO) molecule. Theoretical calculations were performed by using density functional theory (DFT) method using 6-31G (d, p) and 6-311G (d, p) basis sets. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra. The first order hyperpolarizability and related properties (mu and alpha) for ARNO were also calculated. Stability of the molecule has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analysis on atomic charges of the title compound has been carried out by the same method and basis sets. Finally, molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been evaluated. (C) 2017 Elsevier B.V. All rights reserved

Electronic and NLO Performances of Benzohydrazide Derivatives: DFT Investigation and (RDG, AIM) Analysis

International audienceDFT calculations of ground-state hydrazine and benzohydrazide derivatives were performed by using hybrid functional B3LYP and CAMB3LYP with 6–31G (d, p) as basis set. The electric dipole moment (μ), polarizability (α) and molecular first hyperpolarizability (β) were characterized in these compounds. The HOMO–LUMO energy gaps and the global chemical reactivity descriptors were computed by B3LYP and CAMB3LYP using 6–31G (d,p), while the excitation energies have determined by time dependent DFT (TDDFT). Besides, the stability and charge delocalization were studied by natural bond orbital analysis. Topological analyses such as atom in molecule (AIM), natural bonding orbital (NBO) and molecular electrostatic potential (MEP) have used to compute intermolecular interactions and in particular hydrogen bonds. The obtained first-order hyperpolarizabilities in the range of 1.5 × 10−30 to 30.2 × 10−30 esu revealed that the hydrazine and benzohydrazide derivatives have better NLO properties. The low-energy gap of 3.53 eV generates an intramolecular charge transfer, leading to the enhancement of the NLO activity in these compounds

Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of (Z)-N '-(2,4-dinitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide

New organic compound of (Z) -N'- (2, 4-dinitrobenzylidene) -2- (quinolin-8-yloxy) acetohydrazide (DBQA) was synthesized for the first time and its structural characterization was performed by single crystal X-ray diffraction method. The compound crystallizes in the triclinic system with space group P-1. The spectroscopic characterization was also performed by the applying of FT-IR, UV-Vis, H-1 and C-13 NMR spectroscopies. In order to support experimental results, density functional theory (DFT) calculations have been performed using B3LYP functionnal with 6-311++G(d, p) basis set. All of the obtained theoretical results are in a perfect agreement with the experimental ones. Furthermore, nonlinear optical (NLO) behavior of DBQA has been investigated by determining of electric dipole moment (mu), polarizability (alpha) and hyperpolarizability (beta) using the same basis set. Finally, the molecular electrostatic potential (MEP) surface of DBQA molecule was simulated and discussed. (C) 2019 Elsevier B.V. All rights reserved

K- and Cu-doped CaTiO3-based nanostructured hollow spheres as alternative catalysts to produce fatty acid ethyl esters as potential biodiesel

New functional polycation oxide-type catalysts were synthesized by the ultrasonic spray-pyrolysis method. The catalytic activity in the production of fatty acid ethyl esters (FAEE's) using soybean oil was studied. Catalysts are conformed by nanostructured hollow spheres of low density with a stoichiometric formula Ca1-xKxTiCux/2O3. The influence of the substitutional ratio (x) upon the catalytic activity was verified. The Ca1-xKxTiCux/2O3 sample with x = 0.3 showed the highest activity with a yield up to 89 % to produce fatty acid ethyl esters (FAEE's) after 24 h reaction using 15 wt.% catalysts, 120 °C and 40 bars. The enhancement in the activity was ascribed to the substitution of the Ca+2 sites by K+ and Ti+4 by Cu+2 and to the hollow morphology favoring a more effective interaction between the soybean oil and the active basic sites of the catalysts. © 2020 Elsevier B.V.Universidad Autónoma de Chil

K- and Cu-doped CaTiO3-based nanostructured hollow spheres as alternative catalysts to produce fatty acid ethyl esters as potential biodiesel

International audienc