Conformational Dependence Of Molecular Surface Electrostatic Potentials

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Conformational Dependence Of Molecular Surface Electrostatic Potentials

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Author : Jane Murray
language : en
Publisher:
Release Date : 1999

Conformational Dependence Of Molecular Surface Electrostatic Potentials written by Jane Murray and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1999 with categories.

In a series of earlier studies, we have shown that a variety of solution, liquid and solid phase properties can be represented analytically in terms of quantities related to the electrostatic potentials on molecular surfaces. These quantities include the positive and negative extrema, the positive and negative average values and variances, and the average deviation. We have now investigated how sensitive these quantities are to the molecular conformation. Surface potentials were computed at the HF/6-31G() level for a total of 35 conformations of ten different molecules. Our overall conclusion is that conformational effects upon applications of molecular surface electrostatic potentials are most likely to be of concern if: (a) formation of the conformer considerably diminishes internal polarity, and/or (b) the application in question is strongly dependent upon the positive variance.

Molecular Electrostatic Potentials

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Author : J.S. Murray
language : en
Publisher: Elsevier
Release Date : 1996-11-22

Molecular Electrostatic Potentials written by J.S. Murray and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-11-22 with Science categories.

Over the past 25 years, the molecular electrostatic potential has become firmly established as an effective guide to molecular interactions. With the recent advances in computational technology, it is currently being applied to a variety of important chemical and biological systems. Its range of applicability has expanded from primarily a focus on sites for electrophilic and nucleophilic attack to now include solvent effects, studies of zeolite, molecular cluster and crystal behavior, and the correlation and prediction of a wide range of macroscopic properties. Moreover, the increasing prominence of density functional theory has raised the molecular electrostatic potential to a new stature on a more fundamental conceptual level. It is rigorously defined in terms of the electron density, and has very interesting topological characteristics since it explicitly reflects opposing contributions from the nuclei and the electrons. This volume opens with a survey chapter by one of the original pioneers of the use of the electrostatic potential in studies of chemical reactivity, Jacopo Tomasi. Though the flow of the succeeding chapters is not stringently defined, the overall trend is that the emphasis changes gradually from methodology to applications. Chapters discussing more theoretical topics are placed near the end. Readers will find the wide variety of topics provided by an international group of authors both convincing and useful.

Electrostatics Of Atoms And Molecules

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Author : Shridhar R. Gadre
language : en
Publisher: Universities Press
Release Date : 2000

Electrostatics Of Atoms And Molecules written by Shridhar R. Gadre and has been published by Universities Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000 with Electrostatics categories.

This book introduces the subject of molecular electrostatics to postgraduate students, teachers and young researchers in chemistry, physics and biology. It discusses rigorous as well as applied aspects of the molecular electrostatic potential (MESP) and provides an essence of relevant mathematical arguments, without going into detailed derivations. A number of color illustrations highlight the salient features of MESP.

Chemical Applications Of Atomic And Molecular Electrostatic Potentials

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Author : Peter Politzer
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29

Chemical Applications Of Atomic And Molecular Electrostatic Potentials written by Peter Politzer and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-29 with Science categories.

On March 26-27, 1980, a symposium organized by one of us (P. P. ) was held at the l79th American Chemical Society National ~1eeting in Houston, Texas, under the sponsorship of the Theoretical Chemistry Subdivision of the Division of Physical Chemistry. The symposium was entitled "The Role of the Electrostatic Potential in Chemistry," and it served as a stimulus for this book. The original scope and coverage have been broadened, however; included here, in addition to contributions from the eleven invited symposium speakers and two of the poster-session participants, are four papers that were specially invited for this book. Furthermore, several authors have taken this opportunity to present at least partial reviews of the areas being discussed. Most of the manuscripts were completed in the late spring and early summer of 1980. We hope that this book will achieve two goals: First, we are trying to provide an overall picture, including recent advances, of current chemical research, both fundamental and applied, involving the electrostatic potential. Second, we want to convey an appreci ation of both the powers and also the limitations of the electro static potential approach. In order to achieve these goals, we have selected contributors whose research areas provide a very broad coverage of the field. Throughout the book, we have used a. u.

Reviews In Computational Chemistry

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Author : Kenny B. Lipkowitz
language : en
Publisher: John Wiley & Sons
Release Date : 2009-09-22

Reviews In Computational Chemistry written by Kenny B. Lipkowitz and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2009-09-22 with Science categories.

THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. * A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. * ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structures And Molecular Surface Electrostatic Potentials Of High Density C N H Systems

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Author :
language : en
Publisher:
Release Date : 1996

Structures And Molecular Surface Electrostatic Potentials Of High Density C N H Systems written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996 with categories.

Tri-s-triazine and two ditetrazolodiazines are known to have unusually high crystal densities (for unsubstituted C, N, H compounds). We have used a nonlocal density functional procedure to compute the geometries and energies of these and three related molecules, and then calculated the ab initio SCF electrostatic potentials on their molecular surfaces. We attribute the high densities to the relatively small molecular volumes and the strong intermolecular attractions arising from highly varying surface potentials. The energy differences of the two ditetrazoles and their diazide tautomers were computed, as well as for the dinitro derivative of one of the former. jg p1.

Chemical Applications Of Atomic And Molecular Electrostatic Potentials

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Author : Peter Politzer
language : en
Publisher:
Release Date : 2014-01-15

Chemical Applications Of Atomic And Molecular Electrostatic Potentials written by Peter Politzer and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-01-15 with categories.

Molecular Surface Electrostatic Potentials In The Analysis Of Non Hydrogen Bonding Noncovalent Interactions

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Author :
language : en
Publisher:
Release Date : 1993

Molecular Surface Electrostatic Potentials In The Analysis Of Non Hydrogen Bonding Noncovalent Interactions written by and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993 with categories.

Electrostatic potentials computed on molecular surfaces are used to analyze some noncovalent interactions that are not in the category of hydrogen bonding, e.g. halogen bonding . The systems examined include halogenated methanes, substituted benzenes, s-tetrazine and 1,3-bisphenylurea. The data were obtained by ab initio SCF calculations.

Molecular Dynamics And Electrostatic Modeling Of Proteins

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Author : Jeanmarie Guenot
language : en
Publisher:
Release Date : 1993

Molecular Dynamics And Electrostatic Modeling Of Proteins written by Jeanmarie Guenot and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1993 with Molecular biology categories.

Introduction To Computational Chemistry

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Author : Frank Jensen
language : en
Publisher: John Wiley & Sons
Release Date : 2016-12-14

Introduction To Computational Chemistry written by Frank Jensen and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-12-14 with Science categories.

Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force fields Tight-binding DFT More extensive DFT functionals, excited states and time dependent molecular properties Accelerated Molecular Dynamics methods Tensor decomposition methods Cluster analysis Reduced scaling and reduced prefactor methods Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3