Experimental and semi-empirical and DFT calculational studies on (E)-4-(2-((4-chlorophenylimino)methyl)phenoxy)phthalonitrile
نویسندگان
چکیده
منابع مشابه
The Crystallographic, Spectroscopic and Theoretical Studies on (E)-2-[((4-fluorophenyl)imino)methyl]-4-nitrophenol and (E)-2-[((3-fluorophenyl)imino)methyl]-4-nitrophenol Compounds
In this study, two new salicylideneaniline derivative compounds which are an isomer of each other have been synthesized and characterized by X-Ray Diffraction (XRD) technique, IR spectroscopy, and theoretical method. While (E)-4-(dihydroxyamino)-2-(((4-fluorophenyl)imino) methyl)phenol (1), crystalizes triclinic P-1 space group, (E)-4-(dihydroxyamino)-2-(((3-fluorophenyl)im...
متن کاملDensity Functional Theory (DFT), Natural Band Orbital and Energy Studies of N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine
In this paper,N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine (C12H16FNO2) optimized geometries and frequencies of the stationary point and energies in the ground state using DFT (B3LYP) methods with 6-311Gbasis set. The calculated HOMO and LUMO energies also confirmed that the charge transfer occurred within the molecule. Bond length and bond angles values forC12H16FNO2 were calculated by u...
متن کاملDFT studies on one-electron oxidation and one-electron reduction for 2- and 4-aminopyridines
Quantum-chemical calculations {DFT(B3LYP)/6-311+G(d,p)} were performed for all possible tautomers (aromatic and nonaromatic) of neutral 2- and 4-aminopyridines and their oxidized and reduced forms. One-electron oxidation has no important effect on the tautomeric preference for 2-aminopyridine. The amine tautomer is favored. However, oxidation increases the stability of the imine NH tautomer, an...
متن کاملSynthesis, IR spectra, crystal structure and DFT studies on 1-acetyl-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-pyrazoline.
1-Acetyl-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-pyrazoline has been synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. Density functional (DFT) calculations have been carried out for the title compound by using the B3LYP method at the 6-311G** basis set level. The calculated results show that the predicted geometry can reproduce well the structural pa...
متن کاملsimulation and experimental studies for prediction mineral scale formation in oil field during mixing of injection and formation water
abstract: mineral scaling in oil and gas production equipment is one of the most important problem that occurs while water injection and it has been recognized to be a major operational problem. the incompatibility between injected and formation waters may result in inorganic scale precipitation in the equipment and reservoir and then reduction of oil production rate and water injection rate. ...
ذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2009
ISSN: 0108-7673
DOI: 10.1107/s0108767309094331