scholarly journals Synthesis, and Molecular Structure Investigations of a New s-Triazine Derivatives Incorporating Pyrazole/Piperidine/Aniline Moieties

Crystals ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 1500
Author(s):  
Ihab Shawish ◽  
Saied M. Soliman ◽  
Matti Haukka ◽  
Ali Dalbahi ◽  
Assem Barakat ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Dft Calculations ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Molecular Structures ◽  
1H And 13C Nmr ◽  
X Ray ◽  
X Ray Crystallography ◽  
Triazine Derivatives ◽  
Structure Investigations

In this work, we synthesized two new s-triazine incorporates pyrazole/piperidine/aniline moieties. Molecular structure investigations in the light of X-ray crystallography combined with Hirshfeld and DFT calculations were presented. Intermolecular interactions controlling the molecular packing of 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-phenyl-6-(piperidin-1-yl)-1,3,5-triazin-2-amine; 5a and N-(4-bromophenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)-1,3,5-triazin-2-amine; 5b were analyzed using Hirshfeld calculations. The most dominant interactions are the H...H, N...H and H...C contacts in both compounds. The N...H and H...C interactions in 5a and the N...H, Br...H and H...H interactions in 5b are the most important. In addition, DFT calculations were used to compute the molecular structures of 5a and 5b; then, their electronic properties, as well as the 1H- and 13C-NMR spectra, were predicted. Both compounds are polar where 5a (1.018 Debye) has lower dipole moment than 5b (4.249 Debye). The NMR chemical shifts were calculated and very good correlations between the calculated and experimental data were obtained (R2 = 0.938–0.997).

scholarly journals Synthesis of C2-Symmetrical Bis-(β-Enamino-Pyran-2,4-dione) Derivative Linked via 1,6-Hexylene Spacer: X-ray Crystal Structures, Hishfeld Studies and DFT Calculations of Mono- and Bis-(Pyran-2,4-diones) Derivatives

Symmetry ◽  
2021 ◽  
Vol 13 (9) ◽  
pp. 1646
Author(s):  
Ahmed T. A. Boraei ◽  
Matti Haukka ◽  
Ahmed A. M. Sarhan ◽  
Saied M. Soliman ◽  
Abdullah Mohammed Al-Majid ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
13C Nmr Spectra ◽  
1H And 13C Nmr ◽  
X Ray ◽  
Crystal Stability ◽  
Dione Derivative ◽  
Intermolecular Contacts ◽  
First Time

The synthesis of C2-symmetrical bis(β-enamino-pyran-2,4-dione) derivative 3 connected via 1,6-hexylene linker was reported for the first time. X-ray structures and Hirshfeld studies of the new bis- β-enamino-pyran-2,4-dione derivative 3 along with two structurally related pyran-2,4-dione derivatives 2a,b were discussed. A comparative analysis of the different intermolecular contacts affecting the crystal stability was presented. Generally, the H…H, O…H, and H…C interactions are common in all compounds and are considered the most abundant contacts. In addition, DFT calculations were used to compute the electronic properties as well as the 1H and 13C NMR spectra of the studied systems. All compounds (except 3) are polar where 2a (3.540 Debye) has a higher dipole moment than 2b (2.110 Debye). The NMR chemical shifts were calculated and excellent correlations between the calculated and experimental data were obtained (R2 = 0.93–0.94).

scholarly journals Structure determination, vibrational bands and chemical shift assignments of 3-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)-2-(o-tolyl)thiazolidin-4-one: A combined experimental and quantum chemical density-functional theory studies

2019 ◽  
Vol 38 (2) ◽  
pp. 183
Author(s):  
Fatih Şen
Keyword(s):  
Dft Calculations ◽  
Density Functional ◽  
Chemical Shifts ◽  
Molecular Geometry ◽  
Molecular Structures ◽  
Structural Bond ◽  
X Ray ◽  
X Ray Crystallography ◽  
13C Nuclear Magnetic Resonance ◽  
Experimental Findings

This paper report is an analysis of the title compound by means of X-ray crystallography, FT-IR, NMR and DFT calculations, in the context of structural and spectral characterization. The crystal and molecular structures of the compound were determined by single-crystal X-ray diffraction (SCXRD). Fourier Transform Infrared (FTIR) spectrum was recorded in the range from 400 cm–1 to 4000 cm–1. The 1H and 13C nuclear magnetic resonance (NMR) spectra were also recorded. DFT calculations were employed to support X-ray molecular geometry and calculate IR and NMR (1H and 13C) spectral bands. The structural (bond lengths, bond angles, torsion angles) and spectral (vibrational modes and chemical shifts) parameters obtained from DFT levels (B3LYP/6-31G(d,p) and B3LYP/6-31G+(d,p)) were compared with experimental findings, and an excellent harmony between the two data was ascertained.

scholarly journals Comparative Analysis of Crystal Structures between 2,2′-Bipyridine and 6,6′-Dimethyl-2,2′-Bipyridine Supported CuSCF3 Complexes: An Unusual Coordination Transition from Mononuclear to Binuclear Mode

2019 ◽  
Vol 31 (9) ◽  
pp. 2121-2124
Author(s):  
Yi Yang ◽  
Xia Tong ◽  
Gen Luo ◽  
Yumei Shu ◽  
Yubing Zheng
Keyword(s):  
Molecular Structure ◽  
Nmr Spectra ◽  
Cuprous Chloride ◽  
Cyclic Pattern ◽  
Interesting Phenomenon ◽  
19F Nmr Spectra ◽  
X Ray ◽  
X Ray Crystallography ◽  
Profound Influence ◽  
Cuprous Complex

We report herein the synthesis of CuSCF3 complex supported by 6,6′-dimethyl-2,2′-bipyridine via the strategy of triphenylphosphine-mediated deoxygenation of CF3SO2Na in the presence of cuprous chloride. The molecular structure of this new cuprous complex was characterized by elemental analysis, 1H (13C, 19F) NMR spectra and verified by X-ray crystallography. Unlike the classical [(2,2′- bipyridine)Cu(SCF3)] complex, 6,6′-dimethyl-2,2′-bipyridine supported cuprous trifluoromethylthiolate complex was dimerized in the form of [{(6,6′-dimethyl-2,2′-bipyridine)Cu(SCF3)}2]. The X-ray crystal structure revealed the Cu2S2 cyclic pattern and sulfur atoms serving as the bridge. The Cu-Cu distance was equal to 3.083 Å which was remarkably longer than the analogous [{(1,10-phenanthroline)Cu(SCF3)}2] (2.5781(9) Å). This interesting phenomenon demonstrated that the substituents on the ligand scaffolds have profound influence on the coordination modes of these N,N-ligand coordinated CuSCF3 complexes.

Sterically Crowded Heterocycles. I. Molecular Structure of 3-Chain Substituted 2-Phenylimidazo[1,2-a]pyridinium Salts

1994 ◽  
Vol 59 (12) ◽  
pp. 2677-2690 ◽  
Author(s):  
Stanislav Böhm ◽  
Richard Kubík ◽  
Martin Hradilek ◽  
Jan Němeček ◽  
Michal Hušák ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Nmr Spectra ◽  
Molecular Structures ◽  
Pyridinium Salts ◽  
Protonation Site ◽  
X Ray ◽  
H Nmr ◽  
C Nmr ◽  
Pyridinium Perchlorate

2-Phenyl-3-[(Z)-1,3-diphenyl-3-oxopropenyl]imidazo[1,2-a]pyridine (I) was converted to corresponding 1-alkyl-2-phenyl-3-[(Z)-1,3-diphenyl-3-oxopropenyl]imidazo[1,2-a]pyridinium salts III - VI and 2-phenyl- 3-[(Z)-1,3-diphenyl-3-oxopropenyl]imidazo[1,2-a]pyridinium perchlorate (VII). The protonation site is discussed in terms of calculated molecular energies of alternative cations. The X-ray structure analyses of enone I and its quaternary periodide III are reported and compared with the PM3 molecular optimizations. 1H NMR and 13C NMR spectra reveal well changes of molecular structures caused by the transformation of the base I into salts III - VII.

scholarly journals The structure of 1,1,3-trimethyl-Δ2- pyrazolinium perchlorate: An X-ray crystallographic and GIAO/DFT multinuclear NMR study

2004 ◽  
Vol 18 (4) ◽  
pp. 605-611 ◽  
Author(s):  
Glenn P. A. Yap ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Nadine Jagerovic
Keyword(s):  
Molecular Structure ◽  
Dft Calculations ◽  
Excellent Agreement ◽  
Crystal And Molecular Structure ◽  
Chemical Shifts ◽  
Biological Properties ◽  
X Ray ◽  
Multinuclear Nmr ◽  
Nmr Study

The crystal and molecular structure of 1,1,3-trimethyl-Δ2-pyrazolinium perchlorate has been determined and compared with those of other pyrazolinium salts (both 1,1 and 1,2-substituted). Reported13C and15N chemical shifts for a series of related pyrazolines have been compared with GIAO/DFT calculations, with excellent agreement. The combination of the biological properties of pyrazolines with those of the perchlorate anion in the same molecule will be discussed.

Synthesis, characterization, and the molecular structures of two new kinds of stilbene

2006 ◽  
Vol 84 (6) ◽  
pp. 867-873 ◽  
Author(s):  
Yan-Hong Liu ◽  
Tong-Lai Zhang ◽  
Jian-Guo Zhang ◽  
Li Yang ◽  
Jin-Yu Guo ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Thermal Decomposition ◽  
High Heat ◽  
Molecular Structures ◽  
X Ray ◽  
X Ray Crystallography ◽  
H Nmr ◽  
Decomposition Processes ◽  
Ft Ir ◽  
C Nmr

We report in this study the synthesis, crystal culture, and single-crystal X-ray crystallography of two new kinds of double stilbene, which were readily prepared from trinitro-p-xylene and p-tolualdehyde in the presence of piperidine. We found that these triclinic crystals belong to the space group P-1. These compounds were also investigated using FT-IR, 1H NMR, 13C NMR, and MS spectroscopy techniques. The thermal decomposition processes of the compounds were tested by DSC and TG-DTG at a heating rate of 10  C/min. These results indicate that the compounds have high heat-resistant stability.Key words: polynitrostilbene, molecular structure, thermal decomposition.

scholarly journals o-Carboranylalkoxy-1,3,5-Triazine Derivatives: Synthesis, Characterization, X-ray Structural Studies, and Biological Activity

Molecules ◽  
2018 ◽  
Vol 23 (9) ◽  
pp. 2194 ◽  
Author(s):  
Guo Jin ◽  
Hyun Ban ◽  
Hiroyuki Nakamura ◽  
Jong-Dae Lee
Keyword(s):  
Biological Activity ◽  
B16 Melanoma ◽  
Molecular Structures ◽  
In Vitro Studies ◽  
Structural Studies ◽  
Triazine Ring ◽  
X Ray ◽  
X Ray Crystallography ◽  
Triazine Derivatives

Morpholine- and bis(2-methoxyethyl)amine-substituted 1,3,5-triazine derivatives containing an alkoxy-o-carborane in the 6-position of the triazine ring were successfully synthesized. The molecular structures of the methoxy- and ethoxy-o-carboranyl-1,3,5-triazines were established by X-ray crystallography. In vitro studies showed that the methylene bridged morpholine- and bis(2-methoxyethyl)amine-substituted o-carboranyl-1,3,5-triazines accumulated to high levels in B16 melanoma cells and exhibited higher cytotoxicity than p-boronophenylalanine.

Some Considerations Regarding the 1H and 13C Spectra of 4-(1-azulenyl)-2,6-bis(2-heteroaryl-vinyl)- pyrylium and Pyridinium and their Corresponding Pyridines

2018 ◽  
Vol 69 (1) ◽  
pp. 64-69
Author(s):  
Liviu Birzan ◽  
Mihaela Cristea ◽  
Constantin C. Draghici ◽  
Alexandru C. Razus
Keyword(s):  
Double Bond ◽  
13C Nmr ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Pyridinium Salts ◽  
13C Nmr Spectra ◽  
1H And 13C Nmr ◽  
Pyrylium Salts

The 1H and 13C NMR spectra of several 2,6-diheteroarylvinyl heterocycles containing 4-azulenyl moiety were recorded and their proton and carbon chemical shifts were compared with those of the compounds without double bond between the heterocycles. The influence of the nature of central and side heterocycles, molecule polarization and anisotropic effects were revealed. The highest chemical shifts were recorded for the pyrylium salts and the lowest at pyridines, but in the case of the pyridinium salts, the protons chemical shifts at the central heterocycle are more shielded due to a peculiar anisotropy of the attached vinyl groups.

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