Author: Robert B. DavidsonPublisher:
ISBN:
Category : Molecular orbitals
Languages : en
Pages :
Book Description
Molecular Orbital Studies of Barriers to Internal Rotation
Author: Robert B. DavidsonPublisher:
ISBN:
Category : Molecular orbitals
Languages : en
Pages :
Book Description
Ab Initio Molecular Orbital Studies
Author: Michael R. Nelson (Jr.)Publisher:
ISBN:
Category : Molecular orbitals
Languages : en
Pages : 416
Book Description
Barriers to internal rotation in some dimethylamino substituted azoles
Author: Tommy LiljeforsMolecular Orbital Studies in Chemical Pharmacology
Author: Lemont B. KierPublisher: Springer Science & Business Media
ISBN: 364287536X
Category : Medical
Languages : en
Pages : 296
Book Description
A symposium on molecular orbital studies in chemical pharmacology was held at the Battelle Seattle Research Center of Batteile Memorial Institute in Seattle, Washington, U.S.A, on October 20-22, 1969. This volume is a col lection of the lectures presented at that symposium. The use of quantum mechanics to study the actions of molecules of biological importance is being developed by a number of scientists concerned with these phenomena. The advent of high speed computers has made possible the appl i cation of this technique to large molecules, of the kind important in living systems. One result of this expanded computational abi I ity has been the uti I i zation of molecular orbital theory by a group of scientists of diverse backgrounds. The lecturers at this symposium, all interested in molecular orbital theory, have backgrounds in pharmacology, physical chemistry, theoretical chemistry, bio chemistry and medicinal chemistry. The common denominator among these scientists has been the realization that they must search at the primary level of chemical events for explanations of biological phenomena. Since these events are governed to a large extent by the properties of the valence electrons of molecules, molecular orbital theory offers great promise in explaining and predicting biological phenomena. October, 1969 Lemont B. Kier Table of Contents v Preface BERNARD PULLMAN - Electrons in Nucleic Acids and their Cons- tu ent s JAMES R. HOYLAND - Semiempirical MO Theories: A Critique and 31 a Rev i ew of Progress ••••• . •••.
Part I, Theory of Delocalization Effects and Rotation Barriers in Sigma-electron Systems
Author: Terence Kevin BrunckPublisher:
ISBN:
Category : Isomerism
Languages : en
Pages : 632
Book Description
Internal Rotation in Molecules
Author: Mavis RedshawPublisher: John Wiley & Sons
ISBN:
Category : Science
Languages : en
Pages : 644
Book Description
Applications of Electronic Structure Theory
Author: Henry SchaeferPublisher: Springer Science & Business Media
ISBN: 1468485415
Category : Science
Languages : en
Pages : 470
Book Description
These two volumes deal with the quantum theory of the electronic structure of ab initio is the notion that approximate solutions molecules. Implicit in the term of Schrodinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In a sense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those developing new theoretical and computational methods and models. Henry F. Schaefer vii Contents Contents of Volume 3 xv Chapter 1. A Priori Geometry Predictions 1. A. Pople 1. Introduction . . . . . . . . . . . . . . . . . . . 1 2. Equilibrium Geometries by Hartree-Fock Theory 2 2. 1. Restricted and Unrestricted Hartree-Fock Theories 2 2. 2. Basis Sets for Hartree-Fock Studies . . . . . 4 2. 3. Hartree-Fock Structures for Small Molecules . 6 2. 4. Hartree-Fock Structures for Larger Molecules 12 3. Equilibrium Geometries with Correlation . . 18 4. Predictive Structures for Radicals and Cations 20 5. Conclusions 23 References 24 Chapter 2. Barriers to Rotation and Inversion Philip W. Payne and Leland C.
Barriers to internal rotation in some dimethylamino substituted...
Author: Tommy LiljeforsStereoelectronic Effects
Author: Igor V. AlabuginPublisher: John Wiley & Sons
ISBN: 1118906365
Category : Science
Languages : en
Pages : 724
Book Description
Stereoelectronic Effects illustrates the utility of stereoelectronic concepts using structure and reactivity of organic molecules An advanced textbook that provides an up-to-date overview of the field, starting from the fundamental principles Presents a large selection of modern examples of stereoelectronic effects in organic reactivity Shows practical applications of stereoelectronic effects in asymmetric catalysis, photochemical processes, bioorganic chemistry and biochemistry, inorganic and organometallic reactivity, supramolecular chemistry and materials science
Dekker Encyclopedia of Nanoscience and Nanotechnology
Author: James A. SchwarzPublisher: CRC Press
ISBN: 9780824750480
Category : Science
Languages : en
Pages : 1006
Book Description