I. Introduction: Conceptual vs Fundamental andComputational Aspects of DFT1793II. Fundamental and Computational Aspects of DFT 1795A. The Basics of DFT: The Hohenberg−KohnTheorems1795B. DFT as a Tool for Calculating Atomic andMolecular Properties: The Kohn−ShamEquations1796C. Electronic Chemical Potential andElectronegativity: Bridging Computational andConceptual DFT1797III. DFT-Based Concepts and Principles 1798A. General Scheme: Nalewajski’s ChargeSensitivity Analysis1798B. Concepts and Their Calculation 18001. Electronegativity and the ElectronicChemical Potential18002. Global Hardness and Softness 18023. The Electronic Fukui Function, LocalSoftness, and Softness Kernel18074. Local Hardness and Hardness Kernel 18135. The Molecular Shape FunctionsSimilarity 18146. The Nuclear Fukui Function and ItsDerivatives18167. Spin-Polarized Generalizations 18198. Solvent Effects 18209. Time Evolution of Reactivity Indices 1821C. Principles 18221. Sanderson’s Electronegativity EqualizationPrinciple18222. Pearson’s Hard and Soft Acids andBases Principle18253. The Maximum Hardness Principle 1829IV. Applications 1833A. Atoms and Functional Groups 1833B. Molecular Properties 18381. Dipole Moment, Hardness, Softness, andRelated Properties18382. Conformation 18403. Aromaticity 1840C. Reactivity 18421. Introduction 18422. Comparison of Intramolecular ReactivitySequences18443. Comparison of Intermolecular ReactivitySequences18494. Excited States 1857D. Clusters and Catalysis 1858V. Conclusions 1860VI. Glossary of Most Important Symbols andAcronyms1860VII. Acknowledgments 1861VIII. Note Added in Proof 1862IX. References 1865

/pdf/conceptual-density-functional-theory-btz9wwrxv9.pdf

Conceptual density functional theory.

Although fire is now rarely used in synthetic chemistry, it was not until Robert Bunsen invented the burner in 1855 that the energy from this heat source could be applied to a reaction vessel in a focused manner. The Bunsen burner was later superseded by the isomantle, oil bath, or hot plate as a source for applying heat to a chemical reaction. In the past few years, heating and driving chemical reactions by microwave energy has been an increasingly popular theme in the scientific community. This nonclassical heating technique is slowly moving from a laboratory curiosity to an established technique that is heavily used in both academia and industry. The efficiency of "microwave flash heating" in dramatically reducing reaction times (from days and hours to minutes and seconds) is just one of the many advantages. This Review highlights recent applications of controlled microwave heating in modern organic synthesis, and discusses some of the underlying phenomena and issues involved.

https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.200400655

Controlled microwave heating in modern organic synthesis.

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.

Carbon capture and storage (CCS) is broadly recognised as having the potential to play a key role in meeting climate change targets, delivering low carbon heat and power, decarbonising industry and, more recently, its ability to facilitate the net removal of CO2 from the atmosphere. However, despite this broad consensus and its technical maturity, CCS has not yet been deployed on a scale commensurate with the ambitions articulated a decade ago. Thus, in this paper we review the current state-of-the-art of CO2 capture, transport, utilisation and storage from a multi-scale perspective, moving from the global to molecular scales. In light of the COP21 commitments to limit warming to less than 2 °C, we extend the remit of this study to include the key negative emissions technologies (NETs) of bioenergy with CCS (BECCS), and direct air capture (DAC). Cognisant of the non-technical barriers to deploying CCS, we reflect on recent experience from the UK's CCS commercialisation programme and consider the commercial and political barriers to the large-scale deployment of CCS. In all areas, we focus on identifying and clearly articulating the key research challenges that could usefully be addressed in the coming decade.

/pdf/carbon-capture-and-storage-ccs-the-way-forward-11rgsqyer0.pdf

Carbon capture and storage (CCS): the way forward

Introduction
PaDEL-Descriptor is a software for calculating molecular descriptors and fingerprints. The software currently calculates 797 descriptors (663 1D, 2D descriptors, and 134 3D descriptors) and 10 types of fingerprints. These descriptors and fingerprints are calculated mainly using The Chemistry Development Kit. Some additional descriptors and fingerprints were added, which include atom type electrotopological state descriptors, McGowan volume, molecular linear free energy relation descriptors, ring counts, count of chemical substructures identified by Laggner, and binary fingerprints and count of chemical substructures identified by Klekota and Roth.

Methods
PaDEL-Descriptor was developed using the Java language and consists of a library component and an interface component. The library component allows it to be easily integrated into quantitative structure activity relationship software to provide the descriptor calculation feature while the interface component allows it to be used as a standalone software. The software uses a Master/Worker pattern to take advantage of the multiple CPU cores that are present in most modern computers to speed up calculations of molecular descriptors.

Results
The software has several advantages over existing standalone molecular descriptor calculation software. It is free and open source, has both graphical user interface and command line interfaces, can work on all major platforms (Windows, Linux, MacOS), supports more than 90 different molecular file formats, and is multithreaded.

Conclusion
PaDEL-Descriptor is a useful addition to the currently available molecular descriptor calculation software. The software can be downloaded at http://padel.nus.edu.sg/software/padeldescriptor. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.21707

PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints

Synthesis and transformations of 1-(1,3-butadien-1-yl)benzotriazoles

Mannich-type condensation products of an aldehyde with an α-aminoacetonitrile and benzotriazole are treated with sodium borohydride or with a Grignard reagent to give unsymmetrical N,N-dialkylaminoacetonitriles, which, on decyanomethylation, provide unsymmetrical secondary amines.

Mono-N-alkylation of α-aminoacetonitriles. A novel route to unsymmetrical secondary amines

A series of water-soluble pyrylium salts and zwitterions has been prepared containing two or three carboxylic or sulphonic acid groups. These pyrylium salts react in aqueous solution with ammonia to give the corresponding pyridines and with n-butylamine, benzylamine, and the ω-amino groups of lysine to give the corresponding pyridinium systems, usually as betaines. The pyridinium betaines (m.p. > 300 °C) show characteristic 13C n.m.r. spectra which have been nearly fully assigned.

Pyrylium-mediated transformations of natural products. Part 3. Synthesis of water-soluble pyrylium salts and their preparative reactions with amines

Transformations of pyridiniums derived from amino-alcohols and from diamines

1-t-Butoxycarbonylmethylpyridinium ion (3) is pyrolysed to yield successively the 1-carboxymethyl- and the 1-methyl-pyridinium ions. The intermediate ylide (1) could be trapped by benzaldehyde and other electrophiles.1-Carboxymethylpyridinium betaine (5) reacts with aldehydes as the ylide tautomer (6) to give products (8) of aldol reactions, transformations of which are described. The reactions of various other electrophiles with the betaine (5) have been investigated.The ylide (20) from the cation (3) reacts as expected with methyl iodide, benzyl bromide, and benzoyl chloride (at 0 °C). At 25 °C, benzoyl chloride gives a product of further acylation, as do other acid halides.

Alan R. Katritzky

Papers

Synthesis and transformations of 1-(1,3-butadien-1-yl)benzotriazoles

Mono-N-alkylation of α-aminoacetonitriles. A novel route to unsymmetrical secondary amines

Pyrylium-mediated transformations of natural products. Part 3. Synthesis of water-soluble pyrylium salts and their preparative reactions with amines

Transformations of pyridiniums derived from amino-alcohols and from diamines

N-oxides and related compounds. Part 58. Some precursors of pyridinium methylide