List of symbols 1. Atoms in chemistry 2. Atoms and the topology of the charge desnity 3. Molecular structure and its change 4. Mathematical models of structural change 5. The quantum atom 6. The mechanics of an atom in a molecule 7. Chemical models and the Laplacian of the charge density 8. The action principle for a quantunm subsystem Appendix - Tables of data Index

Atoms in molecules : a quantum theory

https://www.chem.ccu.edu.tw/~joyce/referance/gump/IL/Chem.%20Rev.%201999,%2099,%202071.pdf

Room-Temperature Ionic Liquids. Solvents for Synthesis and Catalysis

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

BACKGROUND With a rising global population, increasing energy demands, and impending climate change, major concerns have been raised over the security of our energy future. Developing sustainable, fossil-free pathways to produce fuels and chemicals of global importance could play a major role in reducing carbon dioxide emissions while providing the feedstocks needed to make the products we use on a daily basis. One prospective goal is to develop electrochemical conversion processes that can convert molecules in the atmosphere (e.g., water, carbon dioxide, and nitrogen) into higher-value products (e.g., hydrogen, hydrocarbons, oxygenates, and ammonia) by coupling to renewable energy. Electrocatalysts play a key role in these energy conversion technologies because they increase the rate, efficiency, and selectivity of the chemical transformations involved. Today’s electrocatalysts, however, are inadequate. The grand challenge is to develop advanced electrocatalysts with the enhanced performance needed to enable widespread penetration of clean energy technologies. ADVANCES Over the past decade, substantial progress has been made in understanding several key electrochemical transformations, particularly those that involve water, hydrogen, and oxygen. The combination of theoretical and experimental studies working in concert has proven to be a successful strategy in this respect, yielding a framework to understand catalytic trends that can ultimately provide rational guidance toward the development of improved catalysts. Catalyst design strategies that aim to increase the number of active sites and/or increase the intrinsic activity of each active site have been successfully developed. The field of hydrogen evolution, for example, has seen important breakthroughs over the years in the development of highly active non–precious metal catalysts in acid. Notable advancements have also been made in the design of oxygen reduction and evolution catalysts, although there remains substantial room for improvement. The combination of theory and experiment elucidates the remaining challenges in developing further improved catalysts, often involving scaling relations among reactive intermediates. This understanding serves as an initial platform to design strategies to circumvent technical obstacles, opening up opportunities and approaches to develop higher-performance electrocatalysts for a wide range of reactions. OUTLOOK A systematic framework of combining theory and experiment in electrocatalysis helps to uncover broader governing principles that can be used to understand a wide variety of electrochemical transformations. These principles can be applied to other emerging and promising clean energy reactions, including hydrogen peroxide production, carbon dioxide reduction, and nitrogen reduction, among others. Although current paradigms for catalyst development have been helpful to date, a number of challenges need to be successfully addressed in order to achieve major breakthroughs. One important frontier, for example, is the development of both experimental and computational methods that can rapidly elucidate reaction mechanisms on broad classes of materials and in a wide range of operating conditions (e.g., pH, solvent, electrolyte). Such efforts would build on current frameworks for understanding catalysis to provide the deeper insights needed to fine-tune catalyst properties in an optimal manner. The long-term goal is to continue improving the activity and selectivity of these catalysts in order to realize the prospects of using renewable energy to provide the fuels and chemicals that we need for a sustainable energy future.

/pdf/combining-theory-and-experiment-in-electrocatalysis-insights-3l4yblici7.pdf

Combining theory and experiment in electrocatalysis: Insights into materials design

The interest in nanoscale materials stems from the fact that new properties are acquired at this length scale and, equally important, that these properties * To whom correspondence should be addressed. Phone, 404-8940292; fax, 404-894-0294; e-mail, mostafa.el-sayed@ chemistry.gatech.edu. † Case Western Reserve UniversitysMillis 2258. ‡ Phone, 216-368-5918; fax, 216-368-3006; e-mail, burda@case.edu. § Georgia Institute of Technology. 1025 Chem. Rev. 2005, 105, 1025−1102

Chemistry and properties of nanocrystals of different shapes.

Structures of the superelectrophilic fluorooxonium dications FOH 3 2+ and F 2 OH 2 2+ were calculated at the QCISD(T)/6-311G** level. Proton affinities of their precursor monocationic species were estimated by using G2 theory. For comparison, the parent oxonium dication H 4 O 2 + was also calculated at the same level. The O,O- and O,F-diprotonated HFO structures 2c and 2d, respectively, were found to be energy minima. However, the oxonium dication 2c is less stable than the oxonium-fluoronium dication 2d by 14.9 kcal/mol. On the other hand, O,O-diprotonated F 2 O 3c was found to be the only minimum for the analogous system. All of these superelectrophilic, dicationic species have substantial kinetic barriers for deprotonations. The possible existence of these dicationic species in either superacidic media or the gas phase is implicated from these studies. The 1 7 O and 1 9 F NMR chemical shifts of the mono- and dications were also computed by the GIAO-MP2 method.

Theoretical Investigation of Superelectrophilic Fluorooxonium Dications FOH32+and F2OH22+: Comparison with Parent H4O2+Dication1

Synthetic Methods and Reactions; 721. Mild Fragmentative C-C Bond Cleavage of α-Hydroxyketoximes with Trifluoromethanesulfonic Anhydride, Trifluoroacetic Anhydride, or Trifluoromethanesulfonyl Chloride.

Stable carbocations. 290. trans-Cyclopropane-1,2-diylbis(dicyclopropylmethylium) dication, a unique cyclopropyl stabilized carbodication

Organometallic chemistry. 11. Structure of protonated 1,3-butadieneiron tricarbonyl in fluorosulfuric acid-sulfur dioxide solution based on its carbon-13 nuclear magnetic resonance spectroscopic study

Stable carbocations. CXXXIII. Bicyclononyl and methylbicyclooctyl cations

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