Emerging Developments Using Nitrogen–Heteroatom Bonds as Amination Reagents in the Synthesis of Aminoarenes

2017 ◽  
Vol 82 (2) ◽  
pp. 839-847 ◽  
Author(s):  
Charles E. Hendrick ◽  
Qiu Wang
Keyword(s):  
Nitrogen Heteroatom

Hetero-Tricyclic Lead Scaffold as Novel PDE5A Inhibitor for Antihypertensive Activity: In Silico Docking Studies

2019 ◽  
Vol 15 (4) ◽  
pp. 318-333
Author(s):  
Dipak P. Mali ◽  
Neela M. Bhatia
Keyword(s):  
In Silico ◽  
Docking Study ◽  
Docking Studies ◽  
Antihypertensive Activity ◽  
In Silico Docking ◽  
Π Stacking ◽  
Π Stacking Interaction ◽  
Nitrogen Heteroatom ◽  
Inhibitory Potential ◽  
Vlife Mds

Objective:To screen the phytochemicals for phosphodiesterase 5A (PDE5A) inhibitory potential and identify lead scaffolds of antihypertensive phytochemicals using in silico docking studies.Methods:In this perspective, reported 269 antihypertensive phytochemicals were selected. Sildenafil, a PDE5A inhibitor was used as the standard. In silico docking study was carried out to screen and identify the inhibiting potential of the selected phytochemicals against PDE5A enzyme using vLife MDS 4.4 software.Results:Based on docking score, π-stacking, H-bond and ionic interactions, 237 out of 269 molecules were selected which have shown one or more interactions. Protein residue Gln817A was involved in H-boding whereas Val782A, Phe820A and Leu804A were involved in π-stacking interaction with ligand. The selected 237 phytochemicals were structurally diverse, therefore 82 out of 237 molecules with one or more tricycles were filtered out for further analysis. Amongst tricyclic molecules, 14 molecules containing nitrogen heteroatom were selected for lead scaffold identification which finally resulted in three different basic chemical backbones like pyridoindole, tetrahydro-pyridonaphthyridine and dihydro-pyridoquinazoline as lead scaffolds.Conclusion:In silico docking studies revealed that nitrogen-containing tetrahydro-pyridonaphthyridine and dihydro-pyridoquinazoline tricyclic lead scaffolds have emerged as novel PDE5A inhibitors for antihypertensive activity. The identified lead scaffolds may provide antihypertensive lead molecules after its optimization.

Thermal transport properties of graphite carbon nitride

2020 ◽  
Vol 22 (39) ◽  
pp. 22785-22795
Author(s):  
Jieren Song ◽  
Zhonghai Xu ◽  
Lizhi Tang ◽  
Linlin Miao ◽  
Chaocan Cai ◽  
...  
Keyword(s):  
Transport Properties ◽  
Layered Structure ◽  
Thermal Transport ◽  
Carbon Nitride ◽  
Thermal Transport Properties ◽  
Semiconductor Electronic ◽  
Nitrogen Heteroatom

Graphite carbon nitride (GCN), which can be regarded as a nitrogen heteroatom-substituted graphite framework, has attracted great attention as a new 2D layered structure material with semiconductor electronic characteristics.

Manipulation of Nitrogen-Heteroatom Configuration for Enhanced Charge-Storage Performance and Reliability of Nanoporous Carbon Electrodes

2020 ◽  
Vol 12 (29) ◽  
pp. 32797-32805
Author(s):  
Sutarsis ◽  
Jagabandhu Patra ◽  
Ching-Yuan Su ◽  
Ju Li ◽  
Dominic Bresser ◽  
...  
Keyword(s):  
Nanoporous Carbon ◽  
Carbon Electrodes ◽  
Charge Storage ◽  
Storage Performance ◽  
Nitrogen Heteroatom

Solvation of nicotinamide nitrogen heteroatom in aqueous ethanol according to 15N and 13C NMR data

2014 ◽  
Vol 199 ◽  
pp. 15-20 ◽  
Author(s):  
V.V. Aleksandriiskii ◽  
G.A. Gamov ◽  
S.V. Dushina ◽  
V.A. Sharnin
Keyword(s):  
13C Nmr ◽  
Aqueous Ethanol ◽  
Nmr Data ◽  
Nitrogen Heteroatom

Vibrational spectroscopic studies and normal coordinate analyses of TiCl4 donor-acceptor complexes

1974 ◽  
Vol 27 (9) ◽  
pp. 1855 ◽  
Author(s):  
RP Cooney ◽  
DB Fraser
Keyword(s):  
Raman Spectrum ◽  
Spectral Data ◽  
Infrared Spectra ◽  
Spectroscopic Studies ◽  
Normal Coordinate ◽  
Laser Raman ◽  
Laser Raman Spectra ◽  
Donor Acceptor ◽  
Nitrogen Heteroatom ◽  
Octahedral Configuration

Laser Raman spectra and infrared spectra are reported for TiCl4,2MeCN, TiCl4,2PhCN, TiCl4,2py, TiBr4,2MeCN. For purposes of comparison the Raman spectrum of SnC14,2Ph3P has been recorded and assigned. Analysis of data indicates that a cis octahedral configuration is adopted by the TiC14,2L complexes and a trans configuration by SnCl4,2Ph3P. In addition a new complex, 3TiC14,4cpy, has been prepared and spectral data indicate the ligand bonds through its nitrogen heteroatom. Normal coordinate analyses and Urey-Bradley force constants are reported for TiC14,2MeCN and TiCl4,- 2PhCN.

Influence of N-heteroaromatic π–π stacking on supramolecular assembly and coordination geometry; effect of a single-atom change in the ligand

2015 ◽  
Vol 44 (12) ◽  
pp. 5488-5502 ◽  
Author(s):  
Hamid Reza Khavasi ◽  
Bahareh Mir Mohammad Sadegh
Keyword(s):  
Coordination Compounds ◽  
Crystal Packing ◽  
Supramolecular Assembly ◽  
Single Atom ◽  
Coordination Geometry ◽  
Geometry Effect ◽  
Π Interactions ◽  
Π Stacking ◽  
Nitrogen Heteroatom ◽  
Aromatic Systems

A study on how the polarization of aromatic systems, through the introduction of a nitrogen heteroatom, affects the π–π interactions and crystal packing of mercury coordination compounds.

Computational study of heterocyclic thione ligands. Part I. Five-membered heteroatomic thiones possessing an α-nitrogen heteroatom

1988 ◽  
Vol 66 (11) ◽  
pp. 2835-2838 ◽  
Author(s):  
George S. Kapsomenos ◽  
Pericles D. Akrivos
Keyword(s):  
Metal Complexes ◽  
Computational Study ◽  
Heterocyclic Ring ◽  
Specific Site ◽  
Atomic Charges ◽  
Nitrogen Heteroatom

A SCF-MNDO study is made of the equilibrium between the "thiol" and "thione" tautomers of four species possessing a five-membered heterocyclic ring, where nitrogen and oxygen or sulfur are the α-heteroatoms. Based on the computationally derived Δ(ΔHf) values for each pair of forms, evidence is presented for the possibility of co-occurrence of the two forms in solution. The tautomerism is particularly interesting in this class of compounds, since it offers the possibility for a sulfur, nitrogen, or sulfur and nitrogen coordination. The nucleophilicity of each specific site in both forms is discussed in terms of net atomic charges and the HOMO constitution of the molecules. Results concerning the study of metal complexes are generally in accordance with these considerations, since the preference for a specific donation scheme is governed by an HSAB criterion.

Synthesis of Five-Membered Heterocycles Containing Nitrogen Heteroatom Under Ultrasonic Irradiation

2019 ◽  
Vol 16 (5) ◽  
pp. 481-503
Author(s):  
Navjeet Kaur
Keyword(s):  
Energy Conservation ◽  
Organic Synthesis ◽  
Ultrasonic Irradiation ◽  
Ultrasound Irradiation ◽  
Review Article ◽  
Organic Reactions ◽  
Waste Minimization ◽  
Environment Friendly ◽  
Nitrogen Heteroatom ◽  
Reduced Time

Ultrasonic irradiation is employed to accelerate organic reactions. Under sonication reduced time, good selectivity, excellent yield, and milder conditions were observed for many organic reactions. Ultrasonic reactions are increasingly used as green, clean, and environment-friendly methods in organic synthesis in terms of energy conservation and waste minimization. The use of ultrasound irradiation is increasing in coming years. The use of ultrasound irradiation in the synthesis of five-membered N-heterocycles is depicted in the present review article.

Synthesis and Molecular Structures of 2-Trimethylsilyl-, 2-Trimethylgermyl-, and 2-Trimethylstannyl-pyridines

1999 ◽  
Vol 54 (1) ◽  
pp. 13-17 ◽  
Author(s):  
Frank Riedmiller ◽  
Alexander Jockisch ◽  
Hubert Schmidbaur
Keyword(s):  
Quantum Chemical ◽  
Crystal And Molecular Structure ◽  
Variable Temperature ◽  
Intrinsic Property ◽  
Molecular Structures ◽  
Grignard Reaction ◽  
X Ray Diffraction ◽  
X Ray ◽  
Nitrogen Heteroatom

5-Methyl-2-trimethylsilyl-pyridine (1) has recently been prepared via the “in situ” Grignard reaction of 1-bromo-5-methyl-pyridine with magnesium and trimethylchlorosilane in refluxing tetrahydrofuran (thf) and structurally characterized. 2-Trimethylgermyl- (2) and 2- trimethylstannyl-pyridine (3) were now obtained from 2-bromo-pyridine through metallation (with n-BuLi) and treatment of the intermediates with Me3GeBr and Me3SnCl, respectively, in diethylether/ thf at -70°C. The crystal and molecular structure of compound 2 has been determined by low temperature (in situ) single crystal X-ray diffraction methods. There is a significant bending of the Me3Ge substituent towards the nitrogen heteroatom [Ge-C-N = 114.7(2)°]. This phenomenon is known from previous studies of the silicon analogue 1 to be not due to intramolecular (peripheral) Si/Ge←N coordination, but to be rather an intrinsic property of the heteroarene skeleton, as also confirmed by quantum-chemical calculations. Furthermore, there is no evidence for intermolecular coordination in the crystals. Such interactions could also be ruled out for the solution state of 2 and 3 through variable temperature multinuclear NMR investigations.

Polarographic reduction of some Schiff bases in dimethylformamide

1967 ◽  
Vol 45 (20) ◽  
pp. 2375-2384 ◽  
Author(s):  
John M. W. Scott ◽  
W. H. Jura
Keyword(s):  
Free Energy ◽  
Schiff Bases ◽  
Polarographic Reduction ◽  
Linear Free Energy Relationships ◽  
Structural Variations ◽  
Linear Free Energy ◽  
Half Wave ◽  
Energy Relationships ◽  
Nitrogen Heteroatom ◽  
Interesting Analogy

The half-wave potentials of a series of Schiff bases of the type [Formula: see text], where Ar and Ar′ are unsubstituted aryl groups, have been measured in dimethylformamide. The effect of structural variations of the aryl groups Ar and Ar′ on these potentials have been calculated by the linear combination of molecular orbitals (l.c.m.o.) variant of the Hückel molecular orbital (H.m.o.) theory without specific consideration of the nitrogen heteroatom present in these compounds. It is demonstrated that the equation which relates E1/2 for the first electron transfer to theoretical quantities calculated by the l.c.m.o. theory can be applied to the data in several ways, one of which shows an interesting analogy with the Hammett σ−ρ treatment of linear free energy relationships.

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