Topological Approach to the Chemistry of Conjugated Molecules PDF Download
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Author: A. Graovac
Publisher: Springer Science & Business Media
ISBN: 3642930697
Category : Science
Languages : en
Pages : 131
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Book Description
"The second step is to determine constitution, Le. which atoms are bonded to which and by what types of bond. The result is ex pressed by a planar graph (or the corresponding connectivity mat rix) •••• In constitutional formulae, the atoms are represented by letters and the bonds by lines. They describe the topology of the molecule." VLADIMIR PRELOG, Nobel Lecture, December l2;h 1975. In the present notes we describe the topological approach to the che mistry of conjugated molecules using graph-theoretical concepts. Con jugatedstructures may be conveniently studied using planar and connec ted graphs because they reflect in the simple way the connectivity of their pi-centers. Connectivity is important topological property of a molecule which allows a conceptual qualitative understanding, via a non numerical analysis, of many chemical phenomena or at least that part of phenomenon which depends on topology. This would not be possible sole ly by means of numerical (molecular orbital) analysis.
Author: A. Graovac
Publisher: Springer Science & Business Media
ISBN: 3642930697
Category : Science
Languages : en
Pages : 131
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Book Description
"The second step is to determine constitution, Le. which atoms are bonded to which and by what types of bond. The result is ex pressed by a planar graph (or the corresponding connectivity mat rix) •••• In constitutional formulae, the atoms are represented by letters and the bonds by lines. They describe the topology of the molecule." VLADIMIR PRELOG, Nobel Lecture, December l2;h 1975. In the present notes we describe the topological approach to the che mistry of conjugated molecules using graph-theoretical concepts. Con jugatedstructures may be conveniently studied using planar and connec ted graphs because they reflect in the simple way the connectivity of their pi-centers. Connectivity is important topological property of a molecule which allows a conceptual qualitative understanding, via a non numerical analysis, of many chemical phenomena or at least that part of phenomenon which depends on topology. This would not be possible sole ly by means of numerical (molecular orbital) analysis.
Author: Graovac, A
Publisher:
ISBN:
Category :
Languages : en
Pages : 123
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Book Description
Author: Ante Graovac
Publisher:
ISBN:
Category :
Languages : de
Pages : 123
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Book Description
Author: Remi Chauvin
Publisher: Springer
ISBN: 3319290223
Category : Science
Languages : en
Pages : 582
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Book Description
This is the first edited volume that features two important frameworks, Hückel and quantum chemical topological analyses. The contributors, which include an array of academics of international distinction, describe recent applications of such topological methods to various fields and topics that provide the reader with the current state-of-the-art and give a flavour of the wide range of their potentialities.
Author: Mihai V. Putz
Publisher: CRC Press
ISBN: 1466558849
Category : Science
Languages : en
Pages : 238
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Book Description
QSAR and SPECTRAL-SAR in Computational Ecotoxicology presents a collection of studies based on the epistemological bulk data-information-knowledge of the chemicals used in green chemistry. It assesses a specific model of pattern characterization of concerned active substances at the bio-, eco-, and pharmacologic levels through unitary formulation o
Author: Nenad Trinajstic
Publisher: Routledge
ISBN: 1351461567
Category : Science
Languages : en
Pages : 268
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Book Description
New Edition! Completely Revised and Updated Chemical Graph Theory, 2nd Edition is a completely revised and updated edition of a highly regarded book that has been widely used since its publication in 1983. This unique book offers a basic introduction to the handling of molecular graphs - mathematical diagrams representing molecular structures. Using mathematics well within the vocabulary of most chemists, this volume elucidates the structural aspects of chemical graph theory: (1) the relationship between chemical and graph-theoretical terminology, elements of graph theory, and graph-theoretical matrices; (2) the topological aspects of the Hückel theory, resonance theory, and theories of aromaticity; and (3) the applications of chemical graph theory to structure-property and structure-activity relationships and to isomer enumeration. An extensive bibliography covering the most relevant advances in theory and applications is one of the book's most valuable features. This volume is intended to introduce the entire chemistry community to the applications of graph theory and will be of particular interest to theoretical organic and inorganic chemists, physical scientists, computational chemists, and those already involved in mathematical chemistry.
Author: Frederick Hoffman
Publisher: Springer Nature
ISBN: 3031053753
Category : Mathematics
Languages : en
Pages : 327
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Book Description
This proceedings volume gathers selected, revised papers presented at the 51st Southeastern International Conference on Combinatorics, Graph Theory and Computing (SEICCGTC 2020), held at Florida Atlantic University in Boca Raton, USA, on March 9-13, 2020. The SEICCGTC is broadly considered to be a trendsetter for other conferences around the world – many of the ideas and themes first discussed at it have subsequently been explored at other conferences and symposia. The conference has been held annually since 1970, in Baton Rouge, Louisiana and Boca Raton, Florida. Over the years, it has grown to become the major annual conference in its fields, and plays a major role in disseminating results and in fostering collaborative work. This volume is intended for the community of pure and applied mathematicians, in academia, industry and government, working in combinatorics and graph theory, as well as related areas of computer science and the interactions among these fields.
Author: Igorʹ Sergeevich Dmitriev
Publisher:
ISBN:
Category : Chemical structure
Languages : en
Pages : 168
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Author: Alexandru T. Balaban
Publisher: Springer Science & Business Media
ISBN: 0306469073
Category : Science
Languages : en
Pages : 436
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Book Description
Even high-speed supercomputers cannot easily convert traditional two-dimensional databases from chemical topology into the three-dimensional ones demanded by today's chemists, particularly those working in drug design. This fascinating volume resolves this problem by positing mathematical and topological models which greatly expand the capabilities of chemical graph theory. The authors examine QSAR and molecular similarity studies, the relationship between the sequence of amino acids and the less familiar secondary and tertiary protein structures, and new topological methods.
Author:
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages : 1746
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Book Description
