Author: Zhendong Zhao
Publisher:
ISBN:
Category :
Languages : en
Pages : 240
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Book Description
The thermal isomerizations of several small highly strained polycyclic hydrocarbons were studied using ab intitio methods at the multiconfiguration self-consistent field level. The lowest-energy pathway for the thermolysis of tricyclo- [4.1.0.02,7 ]heptene proceeds through the intermediate (E,Z,Z)-1,3,5-cyclohepta-tri-ene with an activation barrier of 31.3 kcal · mol-1 . The intermediate can then isomerize via two pathways to give bicyclo[3.2.01hepta-2,6-diene through an electrocyclic ring closure with a barrier of 11.1 kcal · mol -1 or (Z,Z,Z)-1,3,5- cycloheptatriene through a trans double bond rotation with a barrier of 16.1 kcal · mol-1 . The thermolysis of bicyclo[3.2.0]hepta-2,6-diene via a conrotatory pathway to give (E,Z,Z)-1,3,5-cycloheptatriene has a barrier of 30.5 kcal · mol-1 . The lowest-energy pathway for the thermal isomerization of tetracyclo[4.1.0.024 .- 03,5 ]heptane proceeds through the intermediate cis-trans-norcaradiene with a barrier of 37.4 kcal mol-1 . The intermediate rearranges to cis-cis-norcaradiene through a trans double bond rotation with a low barrier of only 1.4 kcal · mol-1 . The lowest-energy pathway for the thermolysis of 2-aza-tricyclo[3.1.0.02,6 ]hexane proceeds through intermediate (E,Z)-1,3-pyridine with an activation energy of 30.1 kcal · mol-1 which then isomerizes via a trans double bond rotation with a low barrier of 4.3 kcal · mol-1 . The methyl substituent effects on the conrotatory isomerization of bicyclo[3.2.0]hepta-2,6-diene were also studied. The methyl sbustituent favors the "outward" rotation; the "outward" rotation of a methyl substituent is about 2.5 kcal · mol -1 lower than the "inward" rotation.
Author:
Publisher:
ISBN:
Category : Chemistry
Languages : en
Pages : 2540
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Author: Alan R. Katritzky
Publisher: Elsevier
ISBN: 0080958443
Category : Science
Languages : en
Pages : 1011
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Book Description
Heterocyclic compounds play a vital role in the metabolism of living cells. Their practical applications range from extensive clinical use to fields as diverse as agriculture, photography, biocide formulation and polymer science. Written by leading scholars and industry experts, the Handbook of Heterocyclic Chemistry is thoroughly updated with over 50% new content. It has been rewritten with a new expanded author team, who have carefully distilled essential information on the reactivity, structure and synthesis of heterocycles from the 2008 major reference work Comprehensive Heterocyclic Chemistry III. To bring the work up to date the author team have also added new synthetic examples and structures, key applications and new references from 2008-2010. Contains more than 1500 clearly drawn structures and reactions. The highly systematic coverage given to the subject makes this one of the most authoritative single-volume accounts of modern heterocyclic chemistry available and should be useful reference for those teaching a heterocyclic course. Covers the structure, reactivity and synthesis of all heterocyclic compounds as distilled from the larger 15-volume reference work Saves researchers time when they require important information on heterocycles--speeding them to thousands of clearly drawn chemical structures and pertinent reviews by leading experts Features 35% new material to compliment the completely revised text
Author:
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ISBN:
Category : Physics
Languages : en
Pages : 898
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Author:
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ISBN:
Category : Aeronautics
Languages : en
Pages : 1572
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Author: Helena Dodziuk
Publisher: John Wiley & Sons
ISBN: 3527627146
Category : Science
Languages : en
Pages : 492
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Book Description
In clearly structured chapters, this book covers the fascinating world of hydrocarbons, providing an insight into the fundamental principles of chemistry. The monograph covers modern aspects of the topic, such as carbon nanotubes, molecular flask inclusion, and fullerenes, with new synthetic procedures for the build up of the structural lattice included.
Author: Francis A. Carey
Publisher: Springer Science & Business Media
ISBN: 0387448993
Category : Science
Languages : en
Pages : 1216
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Book Description
The two-part, fifth edition of Advanced Organic Chemistry has been substantially revised and reorganized for greater clarity. The material has been updated to reflect advances in the field since the previous edition, especially in computational chemistry. Part A covers fundamental structural topics and basic mechanistic types. It can stand-alone; together, with Part B: Reaction and Synthesis, the two volumes provide a comprehensive foundation for the study in organic chemistry. Companion websites provide digital models for study of structure, reaction and selectivity for students and exercise solutions for instructors.
Author: Steven M. Bachrach
Publisher: John Wiley & Sons
ISBN: 1118291921
Category : Science
Languages : en
Pages : 653
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Book Description
The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.
Author:
Publisher:
ISBN:
Category : Dissertations, Academic
Languages : en
Pages : 754
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Author: J. E. Lane
Publisher:
ISBN:
Category : Energy storage
Languages : en
Pages : 24
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Book Description
