scholarly journals Synthesis, solid-state fluorescence properties, and computational analysis of novel 2-aminobenzo[4,5]thieno[3,2-d]pyrimidine 5,5-dioxides

2012 ◽  
Vol 8 ◽  
pp. 266-274 ◽  
Author(s):  
Kenichirou Yokota ◽  
Masayori Hagimori ◽  
Naoko Mizuyama ◽  
Yasuhisa Nishimura ◽  
Hiroshi Fujito ◽  
...  
Keyword(s):  
Solid State ◽  
Quantum Chemical ◽  
Computational Analysis ◽  
Pyrimidine Ring ◽  
Amino Group ◽  
Pyrimidine Derivatives ◽  
Ketene Dithioacetals ◽  
Solid State Fluorescence ◽  
Guanidine Carbonate ◽  
Fluorescent Compounds

New fluorescent compounds, benzo[4,5]thieno[3,2-d]pyrimidine 5,5-dioxides (3a–g), 2-amino-4-methylsulfanylbenzo[4,5]thieno[3,2-d]pyrimidine (6), and 2-amino-4-methylsulfanyl-7-methoxybenzo[4,5]furo[3,2-d]pyrimidine (7), were synthesized in good yields from heterocyclic ketene dithioacetals (1a–c) and guanidine carbonate (2a) or (S)-methylisothiourea sulfate (2b) in pyridine under reflux. Among the fused pyrimidine derivatives, compound 3c, which has an amino group at the 2-position and a benzylamino group at the 4-position of the pyrimidine ring, showed the strongest solid-state fluorescence. The absorption and emission properties of the compounds were quantitatively reproduced by a series of ab initio quantum-chemical calculations.

Polyhalogenated aminobenzonitriles vs their co-crystals with 18-crown-6: amino group position as a tool to control crystal packing and solid-state fluorescence

CrystEngComm ◽  
2022 ◽  
Author(s):  
Tamara Vaganova ◽  
Enrico Benassi ◽  
Yuri V Gatilov ◽  
Igor P. Chuikov ◽  
Denis P Pishchur ◽  
...  
Keyword(s):  
Solid State ◽  
Supramolecular Structure ◽  
Crystal Packing ◽  
Amino Group ◽  
Group Position ◽  
Solid State Fluorescence

A series of para- and ortho-aminobenzonitriles differing in the nature and number of halogen substituents was used to synthesize 2:1 co-crystals with 18-crown-6 ether. Supramolecular structure of the obtained co-crystals...

scholarly journals Nitro and aminobenzimidazoles

2018 ◽  
Vol 11 (2) ◽  
pp. 182-188
Author(s):  
Viktor Milata
Keyword(s):  
Solid State ◽  
Nitro Group ◽  
Quantum Chemical Calculations ◽  
Benzene Ring ◽  
Quantum Chemical ◽  
Nmr Spectra ◽  
Uv Spectra ◽  
Amino Group ◽  
Preparation Methods ◽  
Annular Tautomerism

AbstractA summary of the preparation methods of 2 tautomeric and 4N-methylated benzimidazoles with a nitro group on the benzene ring (1–6) and with an amino group in the same positions (7–12) were summarized. Annular tautomerism of the title compounds1–12has been studied using1H,13C and15N NMR spectra in liquid and solid state (CPMAS), UV spectra and quantum chemical calculations.

The photolysis of O-methylcytosine in phosphate solutions

1968 ◽  
Vol 46 (8) ◽  
pp. 893-897 ◽  
Author(s):  
P. M. Pitha ◽  
G. C. Butler
Keyword(s):  
Ultraviolet Irradiation ◽  
Pyrimidine Ring ◽  
The Other ◽  
Methoxyl Group ◽  
Amino Group ◽  
Aliphatic Compound ◽  
Pyrimidine Derivatives ◽  
Cyanide Group ◽  
Phosphate Effect ◽  
Phosphate Solutions

Ultraviolet irradiation of solutions of 27 pyrimidine derivatives in the presence and absence of inorganic orthophosphate demonstrated a "phosphate effect" in only four cases. Each of these had a methyl or methoxyl group at position 2 and an amino group at position 4 of the pyrimidine ring. Ultraviolet irradiation of solutions of 4-amino-2-methoxypyrimidine containing inorganic orthophosphate gave two major photoproducts, neither of which contained a cyanide group. One was an aliphatic compound described previously, the other apparently a pyrimidine.

Computationally Augmented Retrosynthesis: Total Synthesis of Paspaline A and Emindole PB

2018 ◽  
Author(s):  
Timothy Newhouse ◽  
Daria E. Kim ◽  
Joshua E. Zweig
Keyword(s):  
Chemical Synthesis ◽  
Total Synthesis ◽  
Small Molecules ◽  
First Principles ◽  
Quantum Chemical ◽  
Computational Analysis ◽  
Empirical Evaluation ◽  
Synthetic Strategy ◽  
Catalyzed Reactions ◽  
Enzyme Catalyzed Reactions

The diverse molecular architectures of terpene natural products are assembled by exquisite enzyme-catalyzed reactions. Successful recapitulation of these transformations using chemical synthesis is hard to predict from first principles and therefore challenging to execute. A means of evaluating the feasibility of such chemical reactions would greatly enable the development of concise syntheses of complex small molecules. Herein, we report the computational analysis of the energetic favorability of a key bio-inspired transformation, which we use to inform our synthetic strategy. This approach was applied to synthesize two constituents of the historically challenging indole diterpenoid class, resulting in a concise route to (–)-paspaline A in 9 steps from commercially available materials and the first pathway to and structural confirmation of emindole PB in 13 steps. This work highlights how traditional retrosynthetic design can be augmented with quantum chemical calculations to reveal energetically feasible synthetic disconnections, minimizing time-consuming and expensive empirical evaluation.

The Nature of Chemisorbed CO2 in Zeolite A

2019 ◽  
Author(s):  
Przemyslaw Rzepka ◽  
Zoltán Bacsik ◽  
Andrew J. Pell ◽  
Niklas Hedin ◽  
Aleksander Jaworski
Keyword(s):  
Solid State ◽  
Ir Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Surface Coverage ◽  
Gas Mixtures ◽  
Mas Nmr ◽  
Significant Fraction ◽  
Zeolite A

Formation of CO<sub>3</sub><sup>2-</sup> and HCO<sub>3</sub><sup>-</sup> species without participation of the framework oxygen atoms upon chemisorption of CO<sub>2</sub> in zeolite |Na<sub>12</sub>|-A is revealed. The transfer of O and H atoms is very likely to have proceeded via the involvement of residual H<sub>2</sub>O or acid groups. A combined study by solid-state <sup>13</sup>C MAS NMR, quantum chemical calculations, and <i>in situ</i> IR spectroscopy showed that the chemisorption mainly occurred by the formation of HCO<sub>3</sub><sup>-</sup>. However, at a low surface coverage of physisorbed and acidic CO<sub>2</sub>, a significant fraction of the HCO<sub>3</sub><sup>-</sup> was deprotonated and transformed into CO<sub>3</sub><sup>2-</sup>. We expect that similar chemisorption of CO<sub>2</sub> would occur for low-silica zeolites and other basic silicates of interest for the capture of CO<sub>2</sub> from gas mixtures.

Color Emission Carbon Dots with Quench-ResixAstant Solid-State Fluorescence for Light-Emitting Diodes

2021 ◽  
Vol 9 (10) ◽  
pp. 3901-3908
Author(s):  
Fanyong Yan ◽  
Hao Zhang ◽  
Jinxia Xu ◽  
Yawei Wu ◽  
Yueyan Zang ◽  
...  
Keyword(s):  
Solid State ◽  
Carbon Dots ◽  
Light Emitting Diodes ◽  
Light Emitting ◽  
Solid State Fluorescence ◽  
Color Emission

Carbazole-modified thiazolo[3,2-c][1,3,5,2]oxadiazaborinines exhibiting aggregation-induced emission and mechanofluorochromism

2021 ◽  
Author(s):  
Mykhaylo A. Potopnyk ◽  
Mykola Kravets ◽  
Roman Luboradzki ◽  
Dmytro Volyniuk ◽  
Volodymyr Sashuk ◽  
...  
Keyword(s):  
Solid State ◽  
Fluorescence Properties ◽  
Aggregation Induced Emission ◽  
Donor Acceptor ◽  
Solid State Fluorescence ◽  
Active Donor

Two novel AIE-active donor–acceptor organoboron complexes with a carbazole donor unit are developed and their morphology-dependent solid-state fluorescence properties are established.

A MOF based on a lead(II) 2-oxido-6-methylpyridine-4-carboxylate network

2020 ◽  
Vol 75 (4) ◽  
pp. 365-369
Author(s):  
Long Tang ◽  
Yu Pei Fu ◽  
Na Cui ◽  
Ji Jiang Wang ◽  
Xiang Yang Hou ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Carboxylic Acid ◽  
Thermogravimetric Analysis ◽  
Metal Organic Framework ◽  
X Ray Diffraction ◽  
X Ray ◽  
Connected Node ◽  
Metal Organic ◽  
Solid State Fluorescence

AbstractA new metal-organic framework, [Pb(hmpcaH)2]n (1), has been hydrothermally synthesized from Pb(OAc)2 · 3H2O and 2-hydroxy-6-methylpyridine-4-carboxylic acid (hmpcaH2; 2), and characterized by IR spectroscopy, elemental and thermogravimetric analysis, and single-crystal X-ray diffraction. In complex 1, each hmpcaH− ligand represents a three-connected node to combine with the hexacoordinated Pb(II) ions, generating a 3D binodal (3,6)-connected ant network. The crystal structure of 2 was determined. The solid-state fluorescence properties of 1 and 2 were investigated.

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