New Oxymederivatives of Perfluorinated 1,3-Diketone: Synthesis, Properties, Studies by DFT and TD-DFT Methods

被引：0

作者：

Volkova, D. S. ^{[1
]}

Ivanenko, T. Y. ^{[1
]}

Kukushkin, A. A. ^{[3
]}

Root, E. V. ^{[3
,4
]}

Oberenko, A. V. ^{[2
,5
]}

Lutoshkin, M. A. ^{[1
]}

机构：

[1] RAS, Inst Chem & Chem Technol, Krasnoyarsk Sci Ctr, SB,Fed Res Ctr, Krasnoyarsk 660036, Russia

[2] Siberian Fed Univ, Krasnoyarsk 660041, Russia

[3] Reshetnev Siberian State Univ Sci & Technol, Krasnoyarsk 660037, Russia

[4] Krasnoyarsk State Med Univ, Krasnoyarsk 660022, Russia

[5] Russian Minist Internal Affairs Siberian Fed Dist, Criminal Expertise Ctr, Directorate Law Enforcement Transport Means, Krasnoyarsk 660058, Russia

来源：

RUSSIAN JOURNAL OF ORGANIC CHEMISTRY | 2023年 / 59卷 / 08期

关键词：

trifluorinated diketones; nitrosation; nitrosodicetones; diketone oximes; DFT; TD-DFT; NMR; BASIS-SETS; BORON;

D O I：

10.1134/S1070428023080110

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

A number of hitherto unknown trifluorinated beta-diketone oxymes were obtained by direct nitrosation with sodium nitrite in an acidic medium. 4,4,4-Trifluoro-2-(hydroxyimino)-1-(thiophene-2-yl)butane-1,3-dione and 4,4,4-trifluoro-2-(hydroxyimino)-1-phenylbutane-1,3-dione have been characterized by various physicochemical methods. The structure of the formed compounds was confirmed using FTIR, UV-visible spectroscopy, NMR and GC-MS. The spectral characteristics of the obtained compounds were modeled using DFT and TD-DFT calculations.

引用

页码：1363 / 1369

页数：7

共 50 条

[41] Nitrato, Pseudohalo-Linked Zn(II)/Cd(II) Schiff-Base Complexes with 1,3-Diimine Spacer Group: Syntheses, Crystal Structures, DFT, TD-DFT and Fluorescence Studies [J].

Majumdar, Dhrubajyoti J. ;

Dey, Swapan ;

Sreekumar, Sreejith S. ;

Das, Sourav ;

Das, Dhiraj ;

Metre, Ramesh K. ;

Bankura, Kalipada ;

Mishra, Dipankar .

CHEMISTRYSELECT, 2018, 3 (43) :12371-12382

[42] Synthesis, spectral-fluorescence properties and TD-DFT calculations of 4-canotryptophan and its derivatives [J].

Shypov, R. G. ;

Buravov, O., V ;

Gladkov, E. S. ;

Chepeleva, L., V ;

Kyrychenko, A., V .

FUNCTIONAL MATERIALS, 2024, 31 (03) :405-412

[43] Ab initio and TD-DFT study of the structural and spectroscopic properties of C30H10 as a new buckybowl [J].

Kokhdan, Syamak Nasiri ;

Reisi-Vanani, Adel ;

Hamadanian, Masood .

FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 2016, 24 (09) :577-587

[44] Solvent Effect on Electronic Transitions in 1, 6 Disubstituted Pyrene as Studied Using TD-DFT Methods [J].

Zouaoui-Rabah, M. ;

Rahal, Majda Sekkal .

JORDAN JOURNAL OF CHEMISTRY, 2019, 14 (01) :1-10

[45] Fine-tuning the photophysical properties of Imidazo[1,2-a]pyridine-based dyes by the change in substituent and solvent media: DFT and TD-DFT studies [J].

Roohi, Hossein ;

Zargariyan, Mohadeseh .

MOLECULAR PHYSICS, 2025, 123 (04)

[46] Synthesis, characterization, DFT and TD-DFT studies of novel carbazole-based copolymer used in high efficient dye-sensitized solar cells [J].

Bouzayen, N. ;

Sadki, H. ;

Mbarek, M. ;

Bouachrine, M. ;

Bennani, M. N. ;

Wery, J. ;

Alimi, K. .

POLYMER TESTING, 2018, 66 :78-86

[47] Computational Insight into the Optoelectronic and Chemical Reactivity Properties of Metal-Free Phenothiazine Based D-π-A Dye-Sensitizers for Solar Cells Application: DFT and TD-DFT Methods [J].

Anthony, William Ojoniko ;

Obiyenwa, Kehinde Gabriel ;

Abubakar, Muhammed Kabir ;

Salawu, Olalekan Wasiu ;

Semire, Banjo .

CHEMISTRY AFRICA-A JOURNAL OF THE TUNISIAN CHEMICAL SOCIETY, 2024, 7 (10) :5623-5640

[48] N-diethylaminosalicylidene based "turn-on" fluorescent Schiff base chemosensor for Al3+ ion: Synthesis, characterisation and DFT/TD-DFT studies [J].

Kumar, Mukesh ;

Kumar, Amit ;

Kishor, Shyam ;

Kumar, Santosh ;

Manav, Navneet ;

Bhagi, A. K. ;

Kumar, Sunil ;

John, Rohith R. .

JOURNAL OF MOLECULAR STRUCTURE, 2022, 1247

[49] Exploring the influence of end capped acceptor modification on photovoltaic properties of 1,4-dihydropyridine based functionalized materials: DFT/TD-DFT study [J].

Shafiq, Iqra ;

Fatima, Noor ;

Arshad, Muhammad ;

Tariq, Ayesha ;

Amir, Laiba ;

Bullo, Saifullah ;

Alrashidi, Khalid Abdullah .

COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2025, 1248

[50] Molecular structure-optical property relationships of 1,3-bis (4-methoxyphenyl) prop-2-en-1-one: A DFT and TD-DFT investigation [J].

Ghomrasni, S. ;

Aribi, I. ;

Ayachi, S. ;

Said, A. Haj ;

Alimi, K. .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2015, 83 :157-168

← 1 2 3 4 5 →