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).

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).

A New Supramolecular Synthon Using N-Methylaniline. The Crystal Structure of the 1 : 1 Adduct of N-Methylaniline with 5-Nitrofuran-2-carboxylic Acid

1998 ◽  
Vol 51 (9) ◽  
pp. 867 ◽  
Author(s):  
Daniel E. Lynch ◽  
Lisa C. Thomas ◽  
Graham Smith ◽  
Karl A. Byriel ◽  
Colin H. L. Kennard
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Proton Transfer ◽  
Single Crystal ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Supramolecular Synthon ◽  
X Ray ◽  
C 23 ◽  
A Cell

The crystal structure of the 1 : 1 adduct of N-methylaniline with 5-nitrofuran-2-carboxylic acid has been determined by single-crystal X-ray diffraction. Crystals are monoclinic, space group P21/c with Z 4 in a cell of dimensions a 8·467(5), b 6·106(2), c 23·95(1) Å, β 94·48(3)°. The molecules associate in a tetrameric, proton-transfer formation which has potential as a new supramolecular synthon.

Synthesis of an Oxaspirolactone Intermediate for the Synthesis of Spirolides

2000 ◽  
Vol 53 (10) ◽  
pp. 845 ◽  
Author(s):  
Margaret A. Brimble ◽  
Fares A. Fares ◽  
Peter Turner
Keyword(s):  
Carboxylic Acid ◽  
Single Crystal ◽  
Building Block ◽  
New Method ◽  
X Ray Diffraction ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray

A new method has been established for the preparation of C 2-oxidized 5,5-spiroacetals, which are key intermediates for the synthesis of the bis-spiroacetal moiety of the spirolides. A bridged orthoester was used as a masked carboxylic acid in the preparation of these bicyclic oxaspirolactones. The synthesis of chiral lactone (12), a building block for the synthesis of the spirolides, is also reported. The two chiral centres in lactone (12) were assembled by addition of a chiral crotyl borane to an aldehyde. The structure of lactone (12) was determined by single-crystal X-ray diffraction; orthorhombic space group P212121 (No. 19), a 12.437(2), b 23.881(4), c 7.545(1) Å, V 2240.9(5) Å3, R(F) 0.0460, and Rw(F) 0.0458.

On the synthesis of cryptosporiopsin: stereochemistry of early intermediates

1982 ◽  
Vol 60 (16) ◽  
pp. 2062-2064
Author(s):  
George M. Strunz ◽  
Peter S. White
Keyword(s):  
Carboxylic Acid ◽  
Methyl Ester ◽  
Single Crystal ◽  
Acid Methyl Ester ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
Synthetic Route ◽  
Space Group ◽  
X Ray ◽  
Acid Methyl

The relative configurations of two intermediates in the synthetic route to cryptosporiopsin are clarified through the structure of 3,5-dichloro-1,4-dihydroxy-2-methylcyclopent-2-ene-1-carboxylic acid methyl ester, which was determined by single crystal X-ray techniques. The crystal was monoclinic, space group P21/c, a = 7.352(1), b = 8.868 (3), c = 16.300(7) Å; β = 96.49(2)°. The structure was solved by direct methods and refined to a final R of 0.057.

A Series of Enthalpy/Entropy-Driven Reversible Dissolution/Reorganization Equilibriums in the System of Cu(NO3)2–HL–GdX3–H2O (HL=5-methylpyrazine-2-carboxylic acid; X=Cl, Br, NO3, ClO4)

2014 ◽  
Vol 67 (11) ◽  
pp. 1679
Author(s):  
Sheng Zhang ◽  
Qi Yang ◽  
Xiangyu Liu ◽  
Gang Xie ◽  
Qing Wei ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Magnetic Property ◽  
Structural Analysis ◽  
Carboxylic Acid ◽  
Single Crystal ◽  
Coordination Polymers ◽  
X Ray Diffraction ◽  
X Ray ◽  
2D Network ◽  
Thermal Stability Of

Five coordination polymers, [Cu(L)2]n (1), {[Cu(L)(Cl)(H2O)]·H2O}2n (2), [KCu(L)(μ-Cl)2]n (3), [Cu(L)(Br)H2O]n (4), and {[Cu0.5(HL)(H2O)](NO3)·H2O}2n (5) (HL = 5-methylpyrazine-2-carboxylic acid) were obtained by reactions of a pyramidal CuII-containing ligand, {[Cu(L)2(H2O)]·3H2O}n (LCu), with Gd(ClO4)3·6H2O, GdCl3·6H2O, GdCl3·6H2O/KCl, GdBr3·6H2O, or Gd(NO3)3·6H2O in water. Structural analysis reveals that the structures of these compounds range from a 0D block to a 2D network with modification of the environment of the CuII ions compared with LCu. Interestingly, there occurred a series of reversible dissolution/reorganization equilibriums between the initial reactants and the final products 1–5, which were determined as enthalpy/entropy driven chemical equilibriums by single crystal X-ray diffraction and microcalorimetry. In addition, the thermal stability of 1–4 and the magnetic property of 2 are discussed.

scholarly journals Structural and Theoretical Studies of 2-amino-3-nitropyridine

2012 ◽  
Vol 9 (4) ◽  
pp. 2191-2204 ◽  
Author(s):  
N. S. Al-Hokbany ◽  
A. A. Dahya ◽  
I. Kh. Warad ◽  
N. M. Abd El-Salam ◽  
S. T. Akriche ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Single Crystal ◽  
Chemical Shifts ◽  
Vibrational Analysis ◽  
Basis Set ◽  
Geometrical Parameters ◽  
X Ray ◽  
Bond Lengths ◽  
Nuclear Magnetic

Geometrical optimization, spectroscopic analysis, electronic structure and nuclear magnetic resonance of 2-amino-3-nitropyridine (ANP) were investigated by utilizingab-initio(MP2) and DFT(B3LYP) using 6-311++G(d,p) basis set. Geometrical parameters (bond lengths, bond angles and torsion angles) were computed and compared with the experimental values obtained using X-ray single crystal measurements of the title compound. IR spectra were obtained and assigned by vibrational analysis. Comparing the theoretically calculated values (bond lengths, bond and dihedral angles) using both B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) methods of calculations with the experimentally determined data by X-ray single crystal measurements, all the data obtained in this investigation were considered to be reliable. The theoretical infrared spectra have been successfully simulated by means of DFT and MP2 levels of calculations. The1H and13C nuclear magnetic resonance (NMR) chemical shifts of 2-amino-3-nitropyridine were calculated using the GIAO method in DMSO solution using IEF-PCM model and compared with the experimental data. Intramolecular hydrogen bonding interaction in this compound was investigated by means of the NBO analysis. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule.

scholarly journals Synthesis, Crystal Structure and Magnetic Behaviour of Novel 4f-2s Heterometalic One-Dimensional Coordination Polymers on the Base of 2-Furan-Carboxylic Acid

2009 ◽  
Vol 4 (2) ◽  
pp. 60-67
Author(s):  
Silvia Melnic ◽  
Denis Prodius ◽  
Sergiu Shova ◽  
Helen Stoeckli-Evans ◽  
Yurii Simonov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Carboxylic Acid ◽  
Ir Spectra ◽  
Single Crystal ◽  
General Formula ◽  
Coordination Polymers ◽  
Magnetic Behaviour ◽  
One Dimensional ◽  
X Ray

Nine new complexes with the general formula {[Ln2Ba(α-Fur)8(H2O)4]}n, where Ln = Nd3+, Sm3+, Eu3+, Pr3+, Gd3+, Tb3+, Ho3+, Er3+ and La3+; α-Fur ≡ C4H3OCOO, were synthesized and characterized by IR spectra, magnetism, X-ray single crystal and powder diffractions.

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