Exploring chemical concepts theory (15 Ergebnisse)

Zustand: New. In English.

Paperback. Zustand: Brand New. 72 pages. 8.75x5.75x0.25 inches. In Stock.

Taschenbuch. Zustand: Neu. Neuware - Aromaticity is among the most frequently used concepts in the chemical literature. Nevertheless, it has to be stressed that aromaticity is not an observable that could be directly obtained from molecular wave function. So, it remains as a controversial concept and its physical origin is still being debated. This has lead to multiple ways for assessing the aromatic or anti-aromatic character of molecules. Thus, several indices of aromaticity have been proposed throughout the literature. It is well-known that aromaticity is strongly related to the electron delocalisation of the electrons along all the centres of the ring. The introduction of the n-order density matrix, and development of n-centre delocalisation indices (n-DIs), has provided a quantitative tool to measure electron delocalisation within a certain ring. Therefore, n-DIs can be regarded as a promising way to determine the actual role played by electron delocalisation in aromaticity. n-DIs are found to be in line with most of the qualitative trends predicted by the harmonic oscillator model of aromaticity indices, HOMAs, aromaticity indices derived from the Chemical Graph Theory, properties of the ring critical points, and circuit resonance energies. It has to be noticed that the direct comparison of n-DIs computed for rings with a different number of centers does not provide a picture of relative aromatic stabilisation. In fact, aromatic stabilisation does not only depend on the extension of the electron delocalisation over the n centres, but also on the number of centres. n-DIs dependence on the number of centres and electrons in a ring prevents to use their direct comparison as a measure of aromatic stabilisation unless an appropriate scaling is applied. Effective Scaled Electron Delocalisation indices, ESED, have been developed for comparing the total aromaticity of polyaromatic hydrocarbons. n-DIs exhibit very different behaviour for aromatic and antiaromatic hydrocarbons. Thus, an aromatic compound is one whose multicenter electron delocalisation is larger than that of the corresponding linear structure, whereas an antiaromatic compound is one where the multi-centre electron delocalisation is smaller than that of the linear molecule. Those compounds that display very small differences between linear and cyclic structures may be called non-aromatic. n-DIs are also found as a promising tool to study the aromaticity of transition states in concerted processes. This book also reports on its application to the study of the aromaticity in all metal compounds.…

hardcover. Zustand: Fine.

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Taschenbuch. Zustand: Neu. Mandado, M: Aromaticity | Exploring Basic Chemical Concepts with the Quantum Theory of Atoms in Molecules | Marcos Mandado | Taschenbuch | Kartoniert / Broschiert | Englisch | 2008 | Nova Science Publishers Inc | EAN 9781604564082 | Verantwortliche Person für die EU: preigu GmbH & Co. KG, Lengericher Landstr. 19, 49078 Osnabrück, mail[at]preigu[dot]de | Anbieter: preigu. …

Zustand: New. Dr. Shubin Liu is a Senior Computational Scientist at the Research Computing Center, University of North Carolina at Chapel Hill. He obtained his Ph.D. degree with Robert G. Parr in 1996 and postdoctoral training with Weitao Yang of Duke University. He has .

Zustand: New. In English.

Zustand: New. 2024. 1st Edition. hardcover. . . . . . Books ship from the US and Ireland.

Zustand: Very Good.

Buch. Zustand: Neu. Exploring Chemical Concepts Through Theory and Computation | Shubin Liu | Buch | 592 S. | Englisch | 2024 | Wiley-VCH GmbH | EAN 9783527352487 | Verantwortliche Person für die EU: Wiley-VCH GmbH, Boschstr. 12, 69469 Weinheim, product-safety[at]wiley[dot]com | Anbieter: preigu.

Buch. Zustand: Neu. Neuware - Deep, theoretical resource on the essence of chemistry, explaining a variety of important concepts including redox states and bond typesExploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task.The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today s data-driven and application-oriented science.Exploring Chemical Concepts Through Theory and Computation discusses topics including:\* Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity\* Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis\* Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition\* Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, as well as key connections between related conceptsAimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole.…

Zustand: New.

Buch. Zustand: Neu. Neuware -Deep, theoretical resource on the essence of chemistry, explaining a variety of important concepts including redox states and bond typesWiley-VCH GmbH, Boschstraße 12, 69469 Weinheim 571 pp. Englisch.

Buch. Zustand: Neu. Neuware -Deep, theoretical resource on the essence of chemistry, explaining a variety of important concepts including redox states and bond types Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task. The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today's data-driven and application-oriented science. Exploring Chemical Concepts Through Theory and Computation discusses topics including: - Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity- Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis- Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition- Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, as well as key connections between related concepts Aimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole. Englisch.…