Acid-Catalysed Liquid-to-Solid Transitioning of Arylazoisoxazole Photoswitches

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

10.26434/chemrxiv.5773968.v1 ◽

2018 ◽

Cited By ~ 1

Author(s):

Daniel Lambrecht ◽

Eric Berquist

Keyword(s):

First Principles ◽

Linear Response ◽

Building Blocks ◽

Field Method ◽

Response Property ◽

Response Properties ◽

Consistent Field ◽

Molecular Building Blocks ◽

Self Consistent ◽

Self Consistent Field

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

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Synthesis and Biological Potentials of Quinoline Analogues: A Review of Literature

Mini-Reviews in Organic Chemistry ◽

10.2174/1570193x16666190213105146 ◽

2019 ◽

Vol 16 (7) ◽

pp. 653-688 ◽

Cited By ~ 6

Author(s):

Leena Kumari ◽

Salahuddin ◽

Avijit Mazumder ◽

Daman Pandey ◽

Mohammad Shahar Yar ◽

...

Keyword(s):

Biological Activity ◽

Heterocyclic Compounds ◽

Building Blocks ◽

Vital Role ◽

Review Of Literature ◽

Drug Discovery Process ◽

Active Compounds ◽

Lead Compounds ◽

Synthetic Approaches ◽

Derivatives Of

Heterocyclic compounds are well known for their different biological activity. The heterocyclic analogs are the building blocks for synthesis of the pharmaceutical active compounds in the organic chemistry. These derivatives show various type of biological activity like anticancer, antiinflammatory, anti-microbial, anti-convulsant, anti-malarial, anti-hypertensive, etc. From the last decade research showed that the quinoline analogs plays a vital role in the development of newer medicinal active compounds for treating various type of disease. Quinoline reported for their antiviral, anticancer, anti-microbial and anti-inflammatory activity. This review will summarize the various synthetic approaches for synthesis of quinoline derivatives and to check their biological activity. Derivatives of quinoline moiety plays very important role in the development of various types of newer drugs and it can be used as lead compounds for future investigation in the field of drug discovery process.

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A new molecular building blocks: Synthesis, crystal structure, magnetic and spectroscopic properties of Cu(II) and Ni(II) macrocyclic complexes

Polyhedron ◽

10.1016/j.poly.2011.06.031 ◽

2011 ◽

Vol 30 (15) ◽

pp. 2550-2557 ◽

Cited By ~ 1

Author(s):

Katarzyna Suracka ◽

Alina Bieńko ◽

Jerzy Mroziński ◽

Rafał Kruszyński ◽

Dariusz Bieńko ◽

...

Keyword(s):

Crystal Structure ◽

Building Blocks ◽

Spectroscopic Properties ◽

Macrocyclic Complexes ◽

Molecular Building Blocks

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A Molecular Artisans Guide to Supramolecular Coordination Complexes and Metal Organic Frameworks

Journal of Molecular and Engineering Materials ◽

10.1142/s2251237315400043 ◽

2015 ◽

Vol 03 (01n02) ◽

pp. 1540004 ◽

Cited By ~ 2

Author(s):

Xialu Wu ◽

David J. Young ◽

T. S. Andy Hor

Keyword(s):

Chemical Reactivity ◽

Metal Organic Frameworks ◽

Building Blocks ◽

Coordination Complexes ◽

Large Molecules ◽

Molecular Building Blocks ◽

Supramolecular Coordination ◽

Metal Organic ◽

Molecular Synthesis ◽

And Function

As molecular synthesis advances, we are beginning to learn control of not only the chemical reactivity (and function) of molecules, but also of their interactions with other molecules. It is this basic idea that has led to the current explosion of supramolecular science and engineering. Parallel to this development, chemists have been actively pursuing the design of very large molecules using basic molecular building blocks. Herein, we review the general development of supramolecular chemistry and particularly of two new branches: supramolecular coordination complexes (SCCs) and metal organic frameworks (MOFs). These two fields are discussed in detail with typical examples to illustrate what is now possible and what challenges lie ahead for tomorrow's molecular artisans.

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Nanostructural Architectures from Molecular Building Blocks

Handbook of Nanoscience, Engineering, and Technology ◽

10.1201/9781420040623-26 ◽

2002 ◽

pp. 447-514

Keyword(s):

Building Blocks ◽

Molecular Building Blocks

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Inverse Design of Nanoporous Crystalline Reticular Materials with Deep Generative Models

10.26434/chemrxiv.12186681.v1 ◽

2020 ◽

Cited By ~ 3

Author(s):

Zhenpeng Yao ◽

Benjamin Sanchez-Lengeling ◽

N. Scott Bobbitt ◽

Benjamin J. Bucior ◽

Sai Govind Hari Kumar ◽

...

Keyword(s):

Self Assembly ◽

Metal Organic Framework ◽

Internal Surface ◽

Building Blocks ◽

Structural Features ◽

Generative Models ◽

Combinatorial Design ◽

Surface Areas ◽

Molecular Building Blocks ◽

Metal Organic

Reticular frameworks are crystalline porous materials that form via the self-assembly of molecular building blocks (i.e., nodes and linkers) in different topologies. Many of them have high internal surface areas and other desirable properties for gas storage, separation, and other applications. The notable variety of the possible building blocks and the diverse ways they can be assembled endow reticular frameworks with a near-infinite combinatorial design space, making reticular chemistry both promising and challenging for prospective materials design. Here, we propose an automated nanoporous materials discovery platform powered by a supramolecular variational autoencoder (SmVAE) for the generative design of reticular materials with desired functions. We demonstrate the automated design process with a class of metal-organic framework (MOF) structures and the goal of separating CO2 from natural gas or flue gas. Our model exhibits high fidelity in capturing structural features and reconstructing MOF structures. We show that the autoencoder has a promising optimization capability when jointly trained with multiple top adsorbent candidates identified for superior gas separation. MOFs discovered here are strongly competitive against some of the best-performing MOFs/zeolites ever reported. This platform lays the groundwork for the design of reticular frameworks for desired applications.

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Rearrangement of spiroderivatives of 1,3-benzo(naphtho)dioxin-4(1)-ones as a new method of synthesis of xanthene bromo derivatives

Voprosy Khimii i Khimicheskoi Tekhnologii ◽

10.32434/0321-4095-2021-137-4-73-77 ◽

2021 ◽

pp. 73-77

Author(s):

A.V. Kovtun ◽

◽

S.A. Varenichenko ◽

E.V. Zaliznaya ◽

A.V. Mazepa ◽

...

Keyword(s):

Mass Spectrometry ◽

13C Nmr ◽

Bromine Atom ◽

Sodium Perchlorate ◽

Building Blocks ◽

Dimethylamino Group ◽

1H And 13C Nmr ◽

Molecular Building Blocks ◽

Derivatives Of ◽

Fold Excess

We have proposed a method for the synthesis of previously unknown bromo xanthenes using the reagent PBr3/DMF as a rearrangement initiator. Bromo derivatives of xanthenes in the form of organic perchlorates were prepared by reacting the corresponding benzo(naphtho)dioxin-4(1)-ones with a three-fold excess of Vilsmeier-Haack PBr3/DMF reagent at 1100C for 2 hours, followed by the addition of sodium perchlorate. The conditions for the synthesis of formyl derivatives of xanthenes under conditions of acid hydrolysis were selected. The structure of the compounds was confirmed by 1H and 13C NMR spectral data and mass spectrometry. Preliminary studies showed that it is possible to selectively replace the dimethylamino group and the bromine atom with various nucleophiles in bromo derivatives of xanthenes, which opens up wide possibilities for the synthesis of low-molecular building blocks and dyes.

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Crystal structure of bacterial cytotoxic necrotizing factor CNF Y reveals molecular building blocks for intoxication

The EMBO Journal ◽

10.15252/embj.2020105202 ◽

2021 ◽

Author(s):

Paweena Chaoprasid ◽

Peer Lukat ◽

Sabrina Mühlen ◽

Thomas Heidler ◽

Emerich‐Mihai Gazdag ◽

...

Keyword(s):

Crystal Structure ◽

Building Blocks ◽

Cytotoxic Necrotizing Factor ◽

Molecular Building Blocks

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Inverse Design of Nanoporous Crystalline Reticular Materials with Deep Generative Models

10.26434/chemrxiv.12186681 ◽

2020 ◽

Author(s):

Zhenpeng Yao ◽

Benjamin Sanchez-Lengeling ◽

N. Scott Bobbitt ◽

Benjamin J. Bucior ◽

Sai Govind Hari Kumar ◽

...

Keyword(s):

Self Assembly ◽

Metal Organic Framework ◽

Internal Surface ◽

Building Blocks ◽

Structural Features ◽

Generative Models ◽

Combinatorial Design ◽

Surface Areas ◽

Molecular Building Blocks ◽

Metal Organic

Reticular frameworks are crystalline porous materials that form via the self-assembly of molecular building blocks (i.e., nodes and linkers) in different topologies. Many of them have high internal surface areas and other desirable properties for gas storage, separation, and other applications. The notable variety of the possible building blocks and the diverse ways they can be assembled endow reticular frameworks with a near-infinite combinatorial design space, making reticular chemistry both promising and challenging for prospective materials design. Here, we propose an automated nanoporous materials discovery platform powered by a supramolecular variational autoencoder (SmVAE) for the generative design of reticular materials with desired functions. We demonstrate the automated design process with a class of metal-organic framework (MOF) structures and the goal of separating CO2 from natural gas or flue gas. Our model exhibits high fidelity in capturing structural features and reconstructing MOF structures. We show that the autoencoder has a promising optimization capability when jointly trained with multiple top adsorbent candidates identified for superior gas separation. MOFs discovered here are strongly competitive against some of the best-performing MOFs/zeolites ever reported. This platform lays the groundwork for the design of reticular frameworks for desired applications.

Download Full-text