? ? Why do molecules assemble the way they do? Polymorphism Different polymorphs  different properties Pharmaceuticals Hydrogen bonding Framework forming.

Slides:



Advertisements
Similar presentations
Todays Objective: BIO.3a Given information concerning the nature, composition, interactions, and chemical reactions of atoms, demonstrate an understanding.
Advertisements

Aims Search for patterns in crystal structures of functionalised organic molecules Influence of electrostatic multi-polar interactions Part of overall.
1 Solid Form Control and Design through Structural Informatics Ghazala Sadiq Karachi, IYCr South Asia Summit Meeting, 2014.
Computer-Chemie-CentrumUniversität Erlangen-Nürnberg Virtual screening and modelling: must it be atoms? Tim Clark Computer-Chemie-Centrum Universität Erlangen-Nürnberg.
Intermolecular Forces Chemistry Mrs. Coyle. Intermolecular Forces The forces with which molecules attract each other.
STRUCTURE-PROPERTY RELATIONSHIPS IN CRYSTAL STRUCTURES OF MOLECULES WITH NON-CENTROSYMMETRIC POLYMORPHS Graham J. Tizzard,* Michael B. Hursthouse, Department.
1 Chapter 4 Compounds and Their Bonds 4.8 Attractive Forces in Compounds Copyright © 2009 by Pearson Education, Inc. °
Protein Primer. Outline n Protein representations n Structure of Proteins Structure of Proteins –Primary: amino acid sequence –Secondary:  -helices &
Boiling Point of Molecules - How strong molecules are interacting with each other - The larger the dipole moment, the stronger the interaction ++ --
Liquids and Solutions Ch. 14 and 15.
X-Ray Crystallography Suzanna Ward PhD student Pharmaceutical Salt Selection Supervisor: Professor Mike Hursthouse Data-Learning-Prediction-Design.
STRUCTURE-PROPERTY RELATIONSHIPS IN CRYSTAL STRUCTURES OF MOLECULES WITH NON-CENTROSYMMETRIC POLYMORPHS Graham J. Tizzard,* Michael B. Hursthouse, Department.
Water and Its Importance. Water and Living Organisms Water is the most important compound in living organisms. It makes up 70 – 95% of most organisms.
Polar Covalent Bonds. Polar bond - A type of covalent bond between two atoms in which electrons are shared unequally, resulting in a bond in which one.
Polarity of Bonds Molecular Polarity. Equal Pull on Electrons If there is no difference in the electronegativity of the atoms forming a covalent bond,
Intermolecular Forces
Chapter 12 Protein Structure Basics. 20 naturally occurring amino acids Free amino group (-NH2) Free carboxyl group (-COOH) Both groups linked to a central.
The chemical context of life. Key concepts –Matter consists of chemical elements in pure form and in combinations called compounds –An element’s properties.
Energy and the States Of Matter Forces between particles States of matter Changes in state.
BONDING Bond types bond energies
 In computing, an input device is a peripheral (piece of computer hardware equipment) used to provide data and control signals to an information processing.
Intermolecular Forces. When water boils, what is happening to the water molecules? ▫They are not breaking into oxygen and hydrogen atoms; rather they.
Chapter 13 Notes #3 Intermolecular Forces
Covalent Bonds Ch 8. Covalent Bonding In these bonds electrons are shared between the nuclei of two atoms to form a molecule or polyatomic ion Usually.
Data Visualization Graphical representation of information Chars Plots Maps Time series.
CHM 101 Predicting and Understanding the Behavior of Molecules
Bonds Ionic Covalent Hydrogen. Bonds Ionic Transfer electrons Form between ions (+/-) Covalent Share electrons Weaker than ionic 2 types – Polar – Nonpolar.
Polar Bonds and Molecules (8.4) Bond Polarity Bond polarity has to do with unequal distribution of shared electrons This causes one end of the bond to.
Polar Bonds and Molecules Notes. Bond Polarity The bonding pairs of electrons are pulled in a tug-of-war between the nuclei of the atoms sharing the electrons.
Chapter 3 – Atomic Structure. Elements Ionic Bonding Positively charged sodium is attracted to negatively charged chlorine to form sodium chloride (table.
Section 12.1 Characteristics of Chemical Bonds 1.To understand why atoms form bonds 2.To learn about ionic and covalent bonds and explain how they are.
Unit 02 B IMFA, liquids, solids, solutions, colligative properties.
Polarity and Intermolecular Forces. NonpolarPolar Diatomic molecules.
Water – Part I CHEM 7784 Biochemistry Professor Bensley.
An ionic lattice: a giant regular repeating pattern of alternating positive and negative ions in 3D. The packing structure of the ions depends on the relative.
Bonding. Bonding and attractions Bonding – Sharing or transfer of electrons Attractions – Negativity of one atom/molecule attracted to positivity of another.
Concept Map: Re-create the Concept Map template to show how the following terms are related. Terms: Atoms Compounds Electrons Neutrons Protons These three.
Looking for Patterns in Data
6.3 Water and Solutions.
Lecture: 5 Properties, structures, existence and synthesis/perparation
Chapter : Water and Solutions.
O STRUCTURE OF WATER 1 molecule of water is
Charge and Current.
Intermolecular Forces
Ionic and Metallic Bonding
Fall 2013 Exam III 1. c 9. e 16. (next slides)
Chemistry of Life Properties of Water.
Boiling Point of Molecules
Based on electron shift
Chemistry of Life Properties of Water.
Intermolecular Forces
Trends in Physical Properties
Intermolecular attractions
Intermolecular Forces
Sec. 4: Polar Bonds and Molecules
Recall: Electronegativity
Molecular Forces Intramolecular Forces Intermolecular Forces
Intramolecular forces vs. Intermolecular forces
Intermolecular Forces
ATTRACTION CLASSIFICATION SORTING LOGIC 1/08/08
Electrostatics-review
Water.
Properties of Ionic and Covalent Compounds (+ Metallic)
BIOCHEMISTRY.
Water.
Functional Groups and Their Properties
Forces of Attraction Chapter 13-2.
Ch 8 - Bonding.
Ch. 8 Intermolecular Forces
Intermolecular Forces
Presentation transcript:

? ? Why do molecules assemble the way they do? Polymorphism Different polymorphs  different properties Pharmaceuticals Hydrogen bonding Framework forming interactions Polar molecules Interesting electronic properties H-bonding less important Dipoles  charge-charge interactions Electrostatic potential maps

How is this study being carried out? 1. Generate list of polymorphic families with at least one polar polymorph Search CSD for ‘polymorphs’ (~3000 hits) Manually refine search to polymorphic families of interest (~600 hits) Each polymorphic family derives from one molecule (~120 hits) 2. Input results into Spartan Generate electrostatic potential map 3. Use this data with other software Crystallographic software Pattern recognition software

Problems and Solutions? Problems Manual Intervention Manual refining of CSD data Transfer of data between programs Data compatibility Using electrostatic potential data with other software Solutions Data translation software Convert output from one program to input for another Macro software Run several data sets through a series of programs

Feedback: Privacy Policy Feedback
Do Not Sell My Personal Information
About project: SlidePlayer Terms of Service

© 2024 SlidePlayer.com. Inc. All rights reserved.