Polymorphism in Molecular Crystals


Book Description

Polymorphism - the multiplicity of structures or forms - is a term that is used in many disciplines. In chemistry it refers to the existence of more than one crystal structure for a particular chemical substance. The properties of a substance are determined by its composition and by its structure. In the last two decades, there has been a sharp rise in the interest in polymorphic systems, as an intrinsically interesting phenomenon and as an increasingly important component in the development and marketing of a variety of materials based on organic molecules (e.g. pharmaceuticals, dyes and pigments, explosives, etc.). This book summarizes and brings up to date the current knowledge and understanding of polymorphism of molecular crystals, and concentrates it in one comprehensive source. The book will be an invaluable reference for students, researchers, and professionals in the field.




Polymorphism in the Pharmaceutical Industry


Book Description

"Polymorphism in the Pharmaceutical Industry - Solid Form and Drug Development" highlights the relevance of polymorphism in modern pharmaceutical chemistry, with a focus on quality by design (QbD) concepts. It covers all important issues by way of case studies, ranging from properties and crystallization, via thermodynamics, analytics and theoretical modelling right up to patent issues. As such, the book underscores the importance of solid-state chemistry within chemical and pharmaceutical development. It emphasizes why solid-state issues are important, the approaches needed to avoid problems and the opportunities offered by solid-state properties. The authors include true polymorphs as well as solvates and hydrates, while providing information on physicochemical properties, crystallization thermodynamics, quantum-mechanical modelling, and up-scaling. Important analytical tools to characterize solid-state forms and to quantify mixtures are summarized, and case studies on solid-state development processes in industry are also provided. Written by acknowledged experts in the field, this is a high-quality reference for researchers, project managers and quality assurance managers in pharmaceutical, agrochemical and fine chemical companies as well as for academics and newcomers to organic solid-state chemistry.




International Tables for Crystallography, Volume B


Book Description

International Tables for Crystallography are no longer available for purchase from Springer. For further information please contact Wiley Inc. (follow the link on the right hand side of this page). Volume B presents accounts of the numerous aspects of reciprocal space in crystallographic research. After an introductory chapter, Part 1 presents the reader with an account of structure-factor formalisms, an extensive treatment of the theory, algorithms and crystallographic applications of Fourier methods, and fundamental as well as advanced treatments of symmetry in reciprocal space. In Part 2, these general accounts are followed by detailed expositions of crystallographic statistics, the theory of direct methods, Patterson techniques, isomorphous replacement and anomalous scattering, and treatments of the role of electron microscopy and diffraction in crystal structure determination, including applications of direct methods to electron crystallography. Part 3 deals with applications of reciprocal space to molecular geometry and `best'-plane calculations, and contains a treatment of the principles of molecular graphics and modelling and their applications. A convergence-acceleration method of importance in the computation of approximate lattice sums is presented and the part concludes with a discussion of the Ewald method. Part 4 contains treatments of various diffuse-scattering phenomena arising from crystal dynamics, disorder and low dimensionality (liquid crystals), and an exposition of the underlying theories and/or experimental evidence. Polymer crystallography and reciprocal-space images of aperiodic crystals are also treated. Part 5 of the volume contains introductory treatments of the theory of the interaction of radiation with matter (dynamical theory) as applied to X-ray, electron and neutron diffraction techniques. The simplified trigonometric expressions for the structure factors in the 230 three-dimensional space groups, which appeared in Volume I of International Tables for X-ray Crystallography, are now given in Appendix 1.4.3 to Chapter 1.4 of this volume. Volume B is a vital addition to the library of scientists engaged in crystal structure determination, crystallographic computing, crystal physics and other fields of crystallographic research. Graduate students specializing in crystallography will find much material suitable for self-study and a rich source of references to the relevant literature.




Polymorphism in Pharmaceutical Solids


Book Description

Using clear and practical examples, Polymorphism of Pharmaceutical Solids, Second Edition presents a comprehensive examination of polymorphic behavior in pharmaceutical development that is ideal for pharmaceutical development scientists and graduate students in pharmaceutical science. This edition focuses on pharmaceutical aspects of polymorphism a




20th European Symposium of Computer Aided Process Engineering


Book Description

ESCAPE-20 is the most recent in a series of conferences that serves as a forum for engineers, scientists, researchers, managers and students from academia and industry to present and discuss progress being made in the area of "Computer Aided Process Engineering" (CAPE). CAPE covers computer-aided methods, algorithms and techniques related to process and product engineering. The ESCAPE-20 scientific program reflects the strategic objectives of the CAPE Working Party: to check the status of historically consolidated topics by means of their industrial application and to evaluate their emerging issues. - Includes a CD that contains all research papers and contributions - Features a truly international scope, with guest speakers and keynote talks from leaders in science and industry - Presents papers covering the latest research, key topical areas, and developments in computer-aided process engineering (CAPE)




Computational Pharmaceutics


Book Description

Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.




Polymorphism in Molecular Crystals


Book Description

Polymorphism in chemistry is the existence of multiple crystal structures for one substance. The properties of a substance are determined by its composition and by its structure. This book summarizes and brings up to date the current knowledge and understading of polymorphism of molecular crystals.




Crystal Engineering: From Molecules and Crystals to Materials


Book Description

Crystal engineering is an interdisciplinary area that cuts across the traditional subdivisions of chemistry. Fuelled by our increasingly precise understanding of the chemistry and properties of supramolecular systems, interest in the potential of the field has increased rapidly. The topics discussed in the 28 contributions in this book provide a state-of-the-art description of the field and offer new research ideas that, if pursued, will serve to strengthen the field at the interface between supramolecular chemistry and materials science.




Polymorphism


Book Description

Edited by one of the leading experts in the field, this handbook emphasizes why solid-state issues are important, which approaches should be taken to avoid problems and exploit the opportunities offered by solid state properties in the pharmaceutical and agricultural industries. With its practical approach, this is at once a guideline for development chemists just entering the field as well as a high-quality source of reference material for specialists in the pharmaceutical and chemical industry, structural chemists, physicochemists, crystallographers, inorganic chemists, and patent departments.




Understanding Intermolecular Interactions in the Solid State


Book Description

Technological and computational advances in the past decade have meant a vast increase in the study of crystalline matter in both organic, inorganic and organometallic molecules. These studies revealed information about the conformation of molecules and their coordination geometry as well as the role of intermolecular interactions in molecular packing especially in the presence of different intermolecular interactions in solids. This resulting knowledge plays a significant role in the design of improved medicinal, mechanical, and electronic properties of single and multi-component solids in their crystalline state. Understanding Intermolecular Interactions in the Solid State explores the different techniques used to investigate the interactions, including hydrogen and halogen bonds, lone pair–pi, and pi–pi interactions, and their role in crystal formation. From experimental to computational approaches, the book covers the latest techniques in crystallography, ranging from high pressure and in situ crystallization to crystal structure prediction and charge density analysis. Thus this book provides a strong introductory platform to those new to this field and an overview for those already working in the area. A useful resource for higher level undergraduates, postgraduates and researchers across crystal engineering, crystallography, physical chemistry, solid-state chemistry, supramolecular chemistry and materials science.