scholarly journals 1-(4-Chlorophenyl) piperazine: FT-IR, Raman, NMR and Theoretical studies

2019 ◽  
Author(s):  
Gökhan DİKMEN
Keyword(s):  
Theoretical Studies ◽  
Ft Ir

scholarly journals A novel selective fluorescent chemosensor for Fe3+ ions based on phthalonitrile dimer: synthesis, analysis, and theoretical studies

2020 ◽  
Vol 44 (5) ◽  
pp. 1254-1264
Author(s):  
Shaya AL-RAQA ◽  
İpek ÖMEROĞLU ◽  
Doğan ERBAHAR ◽  
Mahmut DURMUŞ
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Interaction Mechanism ◽  
Coupling Reaction ◽  
Cross Coupling ◽  
Density Functional Theory Calculations ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Cross Coupling Reaction ◽  
Ft Ir

Phenyl-4,4-di(3,6-dibutoxyphthalonitrile) (3) was synthesized by the reaction of 1,4-phenylenebisboronic acid (1) and 4-bromo-3,6-dibutoxyphthalonitrile (2), using Suzuki cross-coupling reaction. The newly synthesized compound (3) was characterized by FT-IR, MALDI-MS, ESI-MS, 1H-NMR, 13C-NMR, and 13C-DEPT-135-NMR. The fluorescence property of phenyl-4,4-di(3,6- dibutoxyphthalonitrile) (3) towards various metal ions was investigated by fluorescence spectroscopy, and it was observed thatthe compound (3) displayed a significantly ‘turn-off’ response to Fe3+, which was referred to 1:2 complex formation between ligand (3) and Fe3+. The compound was also studied via density functional theory calculations revealing the interaction mechanism of the molecule with Fe3+ ions.

The spectroscopic (FT-IR, FT-Raman and 1H, 13C NMR) and theoretical studies of cinnamic acid and alkali metal cinnamates

2007 ◽  
Vol 834-836 ◽  
pp. 572-580 ◽  
Author(s):  
Monika Kalinowska ◽  
Renata Świsłocka ◽  
Włodzimierz Lewandowski
Keyword(s):  
Alkali Metal ◽  
Cinnamic Acid ◽  
13C Nmr ◽  
Theoretical Studies ◽  
Ft Ir ◽  
Ft Raman

scholarly journals Preparation, Spectroscopic Characterization and Theoretical Studies of Transition Metal Complexes with 1-[(2-(1H-indol-3-yl)ethylimino)methyl]naphthalene-2-ol Ligand

2019 ◽  
Vol 31 (11) ◽  
pp. 2430-2438 ◽  
Author(s):  
Vian Yamin Jirjees ◽  
Veyan Taher Suleman ◽  
Abbas Ali Salih Al-Hamdani ◽  
Suzan Duraid Ahmed
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spectroscopic Characterization ◽  
Bidentate Ligand ◽  
Spectroscopic Techniques ◽  
Theoretical Studies ◽  
Ft Ir ◽  
Uv Visible ◽  
Methyl Naphthalene

A new Schiff base [1-((2-(1H-indol-3-yl)ethylimino)methyl)naphthalene-2-ol] (HL) has been synthesized by condensing (2-hydroxy-1-naphthaldehyde) with (2-(1H-indol-3-yl)ethylamine). In turn, its transition metal complexes were prepared having the general formula; [Pt(IV)Cl2(L)2], [Re(V)Cl2(L)2]Cl and [Pd(L)2], 2K[M(II)Cl2(L)2] where M(II) = Co, Ni, Cu] are reported. Ligand as well as metal complexes are characterized by spectroscopic techniques such as FT-IR, UV-visible, 13C & 1H NMR, mass, elemental analysis. The results suggested that the ligand behaves like a bidentate ligand for all the synthesized complexes. On the other hand, theoretical studies of the ligand as well its metal complexes were conducted at gas phase using HyperChem 8.0. These metal complexes exhibited good antibacterial activity.

Synthesis, Characterization, Antimicrobial Activity and Theoretical Studies of New Polymeric Schiff-base

2019 ◽  
Vol 41 (4) ◽  
pp. 591-591
Author(s):  
Maha Abid Al Hussain Hameed Maha Abid Al Hussain Hameed ◽  
Maida Abdulaa Adnan Maida Abdulaa Adnan
Keyword(s):  
Antimicrobial Activity ◽  
Schiff Base ◽  
Diffusion Method ◽  
Theoretical Studies ◽  
Spectral Techniques ◽  
Ft Ir ◽  
Schiff Base Compound ◽  
Polymeric Schiff Base ◽  
Antibacterial And Antifungal ◽  
Base Compound

A novel Schiff-base compound was synthesized by condensation of 4-hydroxybenzaldehyde and 4-aminoazobenzene. The prepared Schiff-base was converted to a polymer by reaction with formaldehyde and resorcinol. The two types of the prepared compounds were characterized with spectral techniques (FT-IR and 1H-NMR). The biological activity as antibacterial and antifungal was tested using the cork well diffusion method against some standard microorganisms, which indicate that these compounds showed good antimicrobial activity. HyperChem-8 program has been used to determine total energy, LUMO-HOMO, bond length and angles.

Synthesis, spectroscopic characterization, X-ray analysis and theoretical studies on the spectral features (FT-IR, 1H-NMR), chemical reactivity, NBO analyses of 2-(4-fluorophenyl)-2-(4-fluorophenylamino)acetonitrile and its docking into IDO enzyme

RSC Advances ◽  
2015 ◽  
Vol 5 (99) ◽  
pp. 80967-80977 ◽  
Author(s):  
Goutam Brahmachari ◽  
Abhishek Kumar ◽  
Ambrish Kumar Srivastava ◽  
Shashi Gangwar ◽  
Neeraj Misra ◽  
...  
Keyword(s):  
Green Synthesis ◽  
1H Nmr ◽  
Chemical Reactivity ◽  
Spectroscopic Characterization ◽  
Theoretical Studies ◽  
Spectral Features ◽  
One Pot ◽  
X Ray ◽  
Ft Ir

One-pot green synthesis and combined spectral and theoretical studies of 2-(4-fluorophenyl)-2-(4-fluorophenylamino)acetonitrile along with its X-ray crystallographic properties are described.

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