Synthesis, Characterization, and theoretical inhibitor study for (1E,1'E)-2,2'-thiobis(1-(3-mesityl-3-methylcyclobutyl)ethan-1-one) dioxime

نویسندگان

چکیده

In this study synthesized and characterization of (1E,1'E)-2,2'-thiobis(1-(3-mesityl-3-methylcyclobutyl)ethan-1-one) dioxime for both experimental computational was reported. The solid-state FT-IR spectrum observed in the range 4000–400 cm-1 CDCl3 solvents were used 1H 13C NMR analysis. molecular geometry calculated using Density Functional Theory (DFT/B3LYP) method ground state with 6-31G(d, p) basis sets. Vibrational assignments chemical shifts have been measured theoretically compared to data. B3LYP/6-31G(d,p) applied on our title compound found different parameters such as energy highest occupied orbital (EHOMO), lowest unoccupied (ELUMO), gap ( ΔE = ELUMO - EHOMO) dipole moment (μ) related corrosion efficacy organic compounds whose electronic properties are especially studied calculated. Properties hardness (ɳ), softness (σ), electronegativity (χ) values computed these measurement results inhibitor activity. fraction transferred electrons (ΔN) also calculated, which determined interaction between iron surface compounds. Corrosion behavior can therefore be predicted without an study. findings calculations show good relation organic-based inhibitors quantum process.

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

1-(3-Mesityl-3-methyl­cyclo­butyl)-2-phenoxy­ethanone

In the title compound, C(22)H(26)O(2), the cyclo-butane ring is puckered, with a dihedral angle of 24.97 (9)° between the two C(3) planes. In the crystal, inter-molecular non-classical C-H⋯O inter-actions between the methyl-cyclo-butyl CH group and the O atom of the phen-oxy group are found.

متن کامل

4-Hydr­oxy-3-mesityl-1-oxaspiro­[4.4]non-3-en-2-one

In the title compound, C(17)H(20)O(3), the five-membered cyclo-pentyl ring displays an envelope conformation, with the atom at the flap position 0.538 (3) Å out of the mean plane formed by the other four atoms. The dihedral angle between the benzene and furan rings is 63.34 (15)°. In the crystal structure, mol-ecules are linked through inter-molecular O-H⋯O hydrogen bonds, forming a zigzag chai...

متن کامل

preparation and characterization of new co-fe and fe-mn nano catalysts using resol phenolic resin and response surface methodology study for fischer-tropsch synthesis

کاتالیزورهای co-fe-resol/sio2و fe-mn-resol/sio2 با استفاده از روش ساده و ارزان قیمت همرسوبی تهیه شدند. از رزین پلیمری resol در فرآیند تهیه کاتالیزور استفاده شد.

Synthesis and Antimicrobial Activity of Some 2-[(4-Substituted-Phenyl-3-Chloro-Azetidin-2-One)-5-(2'-Methylamino-4-Phenyl-1', 3'-Thiazolyl-]-1, 3,4-Thiadiazoles

A new 2-[(4-substituted-phenyl-3-chloroazetidin-2-one)-5-(2'-methylamino 4-phenyl-1', 3'-thiazolyl-]-1, 3, 4-thiadiazoles, 5(a-n) were synthesized from 2-substituted-benzylideneamino-5-[2'-methylamino-4'-phenyl-1',3'-thiazolyl]-1,3, 4-thiadiazole, 4(a-n) using 2-amino-4phenyl-1, 3-thiazole as a starting material. The synthesised compounds have been screened in vitro for their antimicrobial acti...

متن کامل

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: El-cezeri

سال: 2021

ISSN: ['2148-3736']

DOI: https://doi.org/10.31202/ecjse.951527