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 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, Single Crystal X-ray, Hirshfeld and DFT Studies of 1,8-Dichloro-9,10-dihydro-9,10-ethanoanthracene-11-carboxylic Acid

Crystals ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 1161
Author(s):  
Mezna Saleh Altowyan ◽  
Mujeeb A. Sultan ◽  
Saied M. Soliman ◽  
Sammer Yousuf ◽  
Israr Ali ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Single Crystal ◽  
Chemical Shifts ◽  
Dft Studies ◽  
Excellent Correlation ◽  
1H And 13C Nmr ◽  
X Ray ◽  
Crystal Stability ◽  
Intermolecular Contacts ◽  
Electronic Behavior

In this paper, synthesis, single-crystal X-ray structure, Hirshfeld and DFT studies of 1,8-dichloro-9,10-dihydro-9,10-ethanoanthracene-11-carboxylic acid are discussed. Different intermolecular contacts affecting the crystal stability are studied using Hirshfeld calculations. The H…Cl and O…H contacts are the most significant, showing corresponding interaction distances of 2.731 Å (Cl2…H10) and 1.681Å (H1…O1), 2.328 Å (O1…H13), 2.510 Å (O1…H12) based on Hirshfeld calculations. DFT calculations are carried out to study the electronic behavior, as well as the 1H- and 13C-NMR spectra of the synthesized compound. The computed NMR chemical shifts show excellent correlation with the experimental data (R2 = 0.9884–0.9705).

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.

scholarly journals Synthesis of Cationic Pd(II) Complexes with 5-Membered Ring Chelating Iminoylcarbene Ligand and Its Catalytic Activity on Norbornene Polymerization

2019 ◽  
Vol 31 (3) ◽  
pp. 637-641
Author(s):  
Roushown Ali ◽  
Jubaraj Chandra ◽  
Tariqul Hasan
Keyword(s):  
Catalytic Activity ◽  
Nmr Spectra ◽  
Membered Ring ◽  
Moderate Activity ◽  
13C Nmr Spectra ◽  
X Ray Diffraction ◽  
1H And 13C Nmr ◽  
X Ray ◽  
Addition Polymerization ◽  
Norbornene Polymerization

Iminoyl N-heterocyclic carbine ligand with cationic allyl Pd(II) complex (3) was successfully synthesized by transmetallation of corresponding Ag complex with one equivalent of [Pd(allyl)(COD)]+SbF6–. A slightly distorted square planer structure of the Pd(II) complex 3 was confirmed by single crystal X-ray diffraction analysis. The Pd(II) complex 3 is stable in air and found to show moderate activity in the polymerization of norbornene without any activator. The polynorbornene produced with Pd(II) complex 3 was obtained to be stable up to 440 °C. The 1H and 13C NMR spectra of the polymer indicated addition polymerization of norbornene and the presence of the vinylene group at the end of polymer chain.

scholarly journals Density functional theory: 1H and 13C-NMR spectra of some coumarin derivatives

2014 ◽  
Vol 79 (11) ◽  
pp. 1405-1411 ◽  
Author(s):  
Selma Spirtovic-Halilovic ◽  
Mirsada Salihovic ◽  
Snezana Trifunovic ◽  
Suncica Roca ◽  
Elma Veljovic ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
13C Nmr ◽  
Density Functional ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
13C Nmr Spectra ◽  
Coumarin Derivatives ◽  
Functional Theory ◽  
1H And 13C Nmr ◽  
Isotropic Chemical Shifts

For some synthesized coumarin derivatives, 1H and 13C NMR isotropic chemical shifts and some other molecular properties were calculated using density functional theory. The calculations yield reliable results, that are in good correlation with experimental data. This is a good basis for the collaboration between experimentalists and quantum chemists.

The Structure of 1,3-Enaminoketonatoboron Difluorides in Solution and in the Solid State

2003 ◽  
Vol 56 (12) ◽  
pp. 1209 ◽  
Author(s):  
Kuniaki Itoh ◽  
Kazuhiko Okazaki ◽  
Miki Fujimoto
Keyword(s):  
Solid State ◽  
Nmr Spectra ◽  
Electron Distribution ◽  
Chelate Ring ◽  
Chemical Shifts ◽  
Electron System ◽  
The Other ◽  
13C Nmr Spectra ◽  
X Ray ◽  
Tautomeric Forms

Nuclear magnetic resonance, infrared, and ultraviolet spectra and X-ray analysis of three 1,3-enaminoketonatoboron difluorides (BF2 complexes, (2a)–(2c)) both in solution and in the solid state have been recorded. Their structures are discussed in relation to the electron distribution in their chelate rings and in comparison with those of their parent compounds (1a)–(1c) and 1,3-diketonatoboron difluorides. C1 and C3 chemical shifts in the 13C NMR spectra indicated that the ketoamine and enolimine tautomeric forms may be present in equal amounts. Additionally, the phenyl groups participate in the delocalized π-electron system of the chelate ring. On the other hand, in the solid state, a comparison of the bond lengths by X-ray analysis provides information on processes occurring as contribution of the enolimine form increases. The information found may offer valuable suggestions for the reactivity and the structure of the products for the reactions of the BF2 complexes.

scholarly journals A Comparative Theoretical and Spectroscopic Study of Aminomethylbenzoic Acid Derivatives as Potential NLO Candidates

2020 ◽  
Vol 3 (1) ◽  
pp. 102
Author(s):  
Amani Direm ◽  
Koray Sayın
Keyword(s):  
Nmr Spectra ◽  
Close Agreement ◽  
Molecular Electrostatic Potential ◽  
Structural Parameters ◽  
13C Nmr Spectra ◽  
X Ray Diffraction ◽  
1H And 13C Nmr ◽  
X Ray ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Three aminomethylbenzoic acid derivatives were theoretically studied at M062X/6-311++G(d,p) level in a vacuum, namely 2-ammonio-5-methylcarboxybenzene perchlorate (1), 4-(ammoniomethyl) carboxybenzene nitrate (2) and 4-(ammoniomethyl)carboxybenze perchlorate (3). The compounds’ structures were fully optimized and compared with the single-crystal X-ray diffraction results, showing a very close agreement with the experimental structural parameters. Their IR, 1H- and 13C-NMR spectra were calculated and examined in detail. Furthermore, the molecular electrostatic potential (MEP) maps of the studied compounds were investigated and the strength of the non-covalent interactions evaluated. In addition to these results, the NLO properties of the three compounds were predicted.

Preparation of β-D-Glucopyranosyl Derivatives of 1,6:2,3- and 1,6:3,4-Dianhydro-β-D-hexopyranoses and Their 1H and 13C NMR Spectra

1995 ◽  
Vol 60 (2) ◽  
pp. 311-323 ◽  
Author(s):  
Miloš Buděšínský ◽  
Miloslav Černý ◽  
Ivan Černý ◽  
Stanislav Sámek ◽  
Tomáš Trnka
Keyword(s):  
13C Nmr ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
13C Nmr Spectra ◽  
1H And 13C Nmr ◽  
Derivatives Of ◽  
C Nmr

The corresponding acetylated and free 2-O- and 4-O-glucosyl derivatives of dianhydrohexoses Ib - VIIb and Ic - VIIc have been obtained by the reactions of 2,3,4,6-tetra-O-acetyl-α-D-glucopyranosyl bromide (IX) with 1,6:3,4- and 1,6:2,3-dianhydro-β-D-hexopyranoses (Ia - VIIa). Structure of the products and the effects of glycosylation upon chemical shifts and conformations of the disaccharides prepared have been studied using 1H and 13C NMR spectra.

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