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 The Bunsen burner was later superseded by the isomantle, oil bath, or hot plate as a source for applying heat to a chemical reaction.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

Efficient syntheses of O-acyl Tyr-peptides allow chemical long-range ligation (O-acyl to N-acyl transfer) via each of 12- to 19-membered cyclic transition states. The results represent the first examples of successful isopeptide ligations starting from O-acyl Tyr-peptides.

Ligations from Tyrosine Isopeptides via 12- to 19-Membered Cyclic Transition States

The effect of filler loading on the mechanical properties of crosslinked triazole polymers obtained by polymerization of E300 dipropiolate (1) with diazide (2) obtained from tetraethylene glycol using tetraacetylene functionalized crosslinker (3) was studied systematically. Aluminum (10–14 μm) was used as the primary filler during the formulations; the effect of secondary fillers such as aluminum (<75 μm), NaCl (45–50 and 83–105 μm) was studied with the increase in the total filler loading. The modulus of the aluminum-filled crosslinked triazole polymers increases with the increase in the filler content while using either particle sized aluminum powder. The use of Al (particle size <75 μm) and NaCl (particle size 45–50 μm and 83–105 μm) as secondary or additional fillers while using aluminum (10–14 μm) as the main filler, has a diminishing effect on the modulus and strain of the crosslinked triazole polymers. Triazole polymers described herein have the ability to wet and adhere to large quantities of these inorganic salts and thus maintain mechanical properties of the composite comparable to typical polyurethane elastomeric matrices, regardless of the chemistry of the particulate filler, which imparts an important and necessary binder characteristic for energetic composites. © 2010 Wiley Periodicals, Inc. J Appl Polym Sci, 2010

Effect of filler loading on the mechanical properties of crosslinked 1,2,3‐triazole polymers

N-Acylbenzotriazoles 2 react with acyl hydrazides 1 to afford the corresponding 1, 3, 4oxadiazoles 3 in 66-89% yield.

1, 3, 4-Oxadiazoles from functionalized N-acylbenzotriazoles and acyl hydrazides

The variable temperature (298–179 K)
1H NMR spectra of N-substituted 2-benzazepines (compounds 2–7) correspond to two puckered mirror-image (enantiomorphic) conformations, with a single chair-to-chair interconversion barrier for the benzazepine ring of ca. 11 kcal mol−1 in CD2Cl2 solution. A similar interconversion was detected for 1,3,4,5-tetrahydro-N-methylbenzazepine (compound 1), of lower symmetry. The conformations of compounds 1–7 were assigned on the basis of the magnitude of 1H-1H vicinal coupling constants. The 1H and 13C NMR spectral assignments were determined by 1H–1H COSY, 1H–13C COSY, and NOESY experiments.

Alan R. Katritzky

Papers

Ligations from Tyrosine Isopeptides via 12- to 19-Membered Cyclic Transition States

Effect of filler loading on the mechanical properties of crosslinked 1,2,3‐triazole polymers

1, 3, 4-Oxadiazoles from functionalized N-acylbenzotriazoles and acyl hydrazides

Conformational NMR study of N-substituted-1,3,4,5-tetrahydro-1H-2-benzazepines

The Synthesis of Bis(N,N-disubstituted amino) Trisulphides