التطبيق الكيميائي لنظرية الزمر

Topic outline

• General

  Collapse all Expand all

  • An-Najah National University
    Faculty of Graduate Studies

    Chemical Applications of Group Theory 

    (Chem. 423522)

    Level: Graduate Students: M.Sc. Level (compulsory), 3 Credits, 3 Lectures a week.

    Prerequisites: M.Sc. Level.

    Instructor : Prof .Hikmat S. Hilal

    ________________________________________________________________________

    Objectives:

    The course helps the student understand basics of group theory and its applications to different aspects of chemistry. Bonding theory, metal clusters, vibrational spectroscopy, absorption spectroscopy and organic reactions are rigorously involved.

     

    Course description:

    The course starts with terminology and definitions of molecular symmetry operations, matrix representation, point groups, reducible and irreducible representations, character tables and reduction equation. Applications of group theory to different aspects of chemistry, specially bonding, structure and spectroscopy, are rigorously included. 

     

    Textbook:

    Hikmat S. Hilal & Abdel-Hafez Sayda, Manuscript, A Short Course on Group Theory and Chemical Applications, Novascience Publ., 2011.

    For complete outline click here

    
    

  • 

    Forum

    News forum
  • 

    File

    Complete course description File

    Course Outline

    ·       Course Details

    Course Title	Chemical Applications of Group Theory
    Course Number	423522
    Academic Year	2021-2022
    Term	Summer Course
    Prerequisite(s)	Departmental Approval
    Course Type: Compulsory / Elective… etc.	Compulsory
    Credit Hours	3

     

    ·       Instructor Information

    Instructor Name	Hikmat S. Hilal
    Office	14F1310
    Email Address	hshilal@najah.edu Mobile& Whatsapp: 00972599273460

     

    ·       Class Details

    Days	Sunday + Tuesday
    Time	2-5
    Class Room	141050

     

    ·       Course Description and Objectives

    The course starts with terminology and definitions of molecular symmetry operations, matrix representation, point groups, reducible and irreducible representations, character tables and reduction equation. Applications of group theory to different aspects of chemistry, specially bonding, structure and spectroscopy, are rigorously included.    The course helps the student understand basics of group theory and its applications to different aspects of chemistry. Bonding theory, metal clusters, vibrational spectroscopy, absorption spectroscopy and organic reactions are rigorously involved.

     

    ·       Intended Learning Outcome (ILO’s)

    Upon completing this course, the students are expected to able to: 1)     Implement details of molecular symmetry including symmetry elements, operations and symmetry point groups to different chemical compound structures 2)     Use necessary mathematical basic information in group theoretical applications, including matrices, reduction formula, reducible and irreducible representations 3)     Apply group theory in valence bond theory treatment of structure and bonding 4)     Apply group theory in molecular orbital theory treatment of bonding and structure 5)     Apply group theory in studying vibrational spectra of different inorganic compounds. 6)     Use Group Theory in metal-metal cluster compounds (metal carbonyls and quadrupole bonds) 7)     Apply group theory to predict concerted organic reactions.

     

    ·       Textbook(s) and References

    1)     Hikmat S. Hilal & Abdel-Hafez Sayda, A Short Course on Group Theory and Chemical Applications, Novascience Publ., 2011. 2)     A. Vincent, Molecular Symmetry and Group Theory, 2nd ed, (2000), J. Wiley. 3)     F.A. Cotton, Chemical Applications of Group Theory, 3rd ed, (1990), J. Wiley; ANU   Library Code   541.22015122 COT 4)     J. Barrett, Introduction to Atomic Molecular Structure, J. Wiley 5)     I. Fleming, Frontier Orbitals and Organic Chemical Reactions, J. Wiley 6)     G.B. Gill & M. R. Willis, Pericyclic Reactions, Chapman 7)     B. Douglas, D. H. McDaniel, J. J. Alexander, Models and Concepts of Inorganic Chemistry, 3rd ed., (1994), J. Wiley & Sons, 8)     R. L. Carter, Molecular Symmetry and Group Theory, (1997), J. Wiley & Sons, ISBN-10: 0471149551. 9)     FA Cotton and G Wilkinson, Advanced Inorganic Chemistry, J. Wiley. 10)  F.A. Cotton, Chemical Applications of Group Theory, 3rd ed, (1990), J. Wiley; ANU   Library Code   541.22015122 COT 11)  Library search and primary sources.

     

    ·       Topics Covered / Weekly Lecture Schedule

    Week	Topics
    1	Symmetry operations
    2	Symmetry point groups
    3
    4	Representations, Character Tables, Reduction Formulas, and classes
    	Application in Valence Bond theory (VBT) & hybrid orbitals, and Molecular Orbital Theory 1st Test
    5	Applications in Vibrational Spectra (IR and Raman Spectra)
    6	Applications in Molecular Orbital Theory: Diatomics, triatomics (Walsh Diagrams), and complexes,
    7
    8
    9
    10	Applications in organic cyclic systems, Huckel’s aromaticity, conjugated systems 2nd Test
    11
    12
    13	Metal atom clusters (metal carbonyls and noncarbonyls)
    14	Applications in concerted organic reactions
    15
    16	Final Exam

     

    ·       Assessment Measures and Methods of Evaluation

    Midterm 30% Activities 20% Final Exam 50%

     

    ·       Important Dates

     

    HSH                                                                                        Updated: June 2^nd, 2022

    
    

• Topic 1

  Topic One :Students Independent Reading

  • 

    File

    Text Book Preface File
  • 

    File

    A short course on group theory and chimical application File

• Topic 2

  Topic Two :Symmetry Operations & Symmetry Elements

  • Introduction :

    This section introduces the student to symmetry operations and symmetry point groups

    
    

    Objectives:
    

    This topic is intended to introduce the learner to conepts of symmetry, symetry operations and symmetry elements. Upon completion of this topic the student will be able to:

    1. Clearly define symmetry operations and symmetry elements (including proper rotation, improper rotation, inversion, reflection, and identity)

    2. Find out all symmetry elements in a given system/molecule

    3. Perform operation multiplication

  • Plan:

    First :Study the following file about symmetry operations and symmetry point groups

  • 

    File

    Symmetry Operations & Symmetry Elements File
  •  

    Second :This video describes a procedure to test for the presence of reflection, rotation, and inversion symmetry in a molecule using symmetry operations.

  •  

    Third:Solve the following assignment.

  •  

    Fourth :The following file shows you the headlines of the lectrures related to symmetry operations and symmetry elements. Please know that the material contianed in these notes is not sufficienct. You must consult other materials shown elsewhere.

  • 

    File

    Lecture Notes on Symmetry Operations and Symmetry Elelemsnt File

• Topic 3

  Topic Three :Symmetry Point GroupsFile

  • Introduction :

    This section will deal with Molecular Symmetry and Symmetry Point Groups

     

    Objectives:
    

    This section is intended to introduce the learner to the concepts of symmetry point groups. Upon completion of this  topic the student will be able to:

    1. Clearly define symmetry point groups

    2. Use special features to decide if a set of symmetry operations can make a symmetry group, including multiplication table and other features
       

    3. Find out symmetry point groups for a given system/molecule, starting with very low symmetries (Cs, Ci and C2) and reaching Octahedral, tetahedral and linear symmetries
       

  • Plan:

    First:Study the following file about Symmetry Point Groups.

  • 

    File

    Symmetry Point Groups File
  •  

    Second:Visit the following link for examples of molecules and their point groups

  • 

    URL

    Some more information URL
  •  

    Third :Solve the following assignment

  • 

    Assignment

    Assignment 2:Reading from Power Point Lecture Notes
  •  

    Fourth :Summary for lectures given in the following presentation .

  • 

    File

    Lecture Notes on Symmetry Point Grous File
  • 

    File

    Symmetry Group Lecture Notes File
  •  

    Fifth :Solve the following assignments

  • Examples :

    B(OH)3.

    CCl4

    
    

• Topic 4

  Topic Four :Representations, character Tables, Reduction Formulas, and classes

  • Introduction :

    This section involves a number of mathematical tools of Group Theory

     

    Objectives:

     This topic will introduce the student to mathematical rigors of Group Theory. Upon completing this section the student will be able to:

    1. Define each type of representations (reducible and irreducible) and differentiate between them

    2. Successfully solve the reduction formula manually

    3. Construct simple character tables

    4. Use literature well-known character tables 

    Plan:

    First:Study the following file

  •  

    Second:This video talks about how to find point groups using the flow chart method.
    
    

• Topic 5

  Topic Five:Application in Valence Bond theory (VBT) & hybrid orbitals, and Bonding TheoryFile

  • Introduction :

    This section will introduce the student to Group Theoretical applications to bonding theories. More rigorous Molecular Orbital Treatment will follow in later treatment.

     

    Objectives:
    

    This section will introduce the student to an important example of Group Theoretical Applications to chemical bonding. After completing this section, the learner will be able to:

    1. Build up a suitable basis of arrows

    2. Perfom all symmetry opperations on the basis

    3. Formulate a reducible formula using the relevant character table

    4. Make own conclusions on which central metal atom orbitals are involved in the hybrid orbitals (Valence Bond Theoy)

    5. Make own conclusions on symmetries and shapes of Molecular Orbitals in different molecules, and construct Molecular Orbital Energy level Diagrams (Molecular orbital Theory)

    Plan:

    First:Study the following file about Application in Valence Bond theory (VBT) & Hybrid Orbitals

  • 

    File

    Application in Valence Bond theory (VBT) & Hybrid Orbitals File
  •  

    Second:Join the following forum

  • 

    Forum

    Extra-curricular activity Forum
  •  

    Third:Study the following animation about Interactive Cr(C₆H₆)(CO)₃ molecule help

  • 

    URL

    Cr(C6H6)(CO)3 URL
  •  

    Fourth:Solve the following assignment

• Topic 6

  Topic Six:Application to Vibrational SpectroscopyFile

  • Introduction:

    This section is devoted to application of Group theory to Vibrational Spectroscopy (IR and Raman Scattering Spectroscopy)

     

    Objectives:
    

    This section is intended to show students how group theory can be used in understanding vibrational spectra. After compelting this section, the student will be able to:

    1. Predict vibrational modes in IR and Raman Scattering Spectra, together with using selection rules for each type.

    2. Use Group Theory to predict IR and Raman Resonance Spectra for different molecules at the basic leve

    3. Build up necessary bases, formulate reducible representations, and make conclusions on which vibrations are IR active and which are Raman active, together with finding coincidence. 

  • Plan:

    First:Study the following file for more about how group theory is useful in understanding chemistry.

  • 

    File

    Application to Vibrational Spectroscopy File
  •  

    Second:Solve the following assignments

  •  

    Third:The following animation describe Vibrational Spectroscopy

    

  •  

    Fourth:For more information about Infrared spectroscopy and Raman spectroscopy.visit the following link.

    Vibrational Spectroscopy

    
    

• Topic 7

  Topic Seven:Molecular orbital Theory Treatment of Diatomic MoleculesFile

  • Introduction :

    This topic deals with MOT treatment for diatomic molecules.  The material includes scanned lecture notes, based on earlier references 4+7+8 .The learners is urged to use original references and not to rely on scanned lecture notes. all references are available on request.

      

    Objectives:
    

    This section will introduce students to a semiquantitative treatment of Molecular Orbital Theory to diatomic molecules. Upon completing this section the student will be able to:

    1. Construct Molecualr Orbital Energy Level Diagrams for different types of diatomic molecules

    2. Use Group Theory/Molecular Orbital Theory to make calculations for molecular orbitals using the Hamiltonian Operator techniques

    Plan:

    First:Study the following file

  • 

    File

    Molecular orbital Theory Treatment of Diatomic Molecules File
  •  

    Second:Join the following forum

  •  

    Third:See the following video about Orbital Molecular Theory

• Topic 8

  Topic Eight:Triatomic Systems.

  • Introduction :

    Triatomic Systems. This topic is devoted to treat triatomic molecular systems linear and bent. Walsh approach is heavily used here. 

     

    Objectives:
    

    This section is intended to introduce the student to molecular orbital theoretical treatment of triatomic molecules. Upon completing this section, the student will be able to:

    1. Use MOT (Walsh Diagrams) is treating bonding & structure of linear and bent AB2 molecules with Sigma bonds only and with Pi bonds as well

    2. Differentiate between Sidgwick-Powell approach and Walsh approach

    3. Construct Molecular orbital Energy level diagrams for different types of AB2 molecules

    Plan:

    First:Study the following file

  • 

    File

    Triatomic Systems File
  •  

    Second:Solve the following assignments

• Topic 9

  Topic Nine :AB3 Molecular SystemsFile

  • Introduction :

    This sections is focused on applying MOT to AB3 systems. Projection operator method is heavily used in this  section. Lecture notes based on earlier references are supplied in this section. 

     

    Objectives:
    

    This section will introduce the student to AB3 molecules, with Pi bond systems. After completing the section the student will be able to:

    1. Find symmetries for LGOs and MOs involved in the Pi bonding systems

    2. Use the concepts of Projection Operator Method to build Pi-bonding MOs

     

    Plan:

    First:Study the following file

  • 

    File

    AB3 Molecular Systems File
  •  

    Second:Discuss out-of-plane Pi bonding in a transition metal ML3 complex using group theory in the followinh forum
    

• Topic 10

  Topic Ten:Huckel's AromaticityFile

  • Introduction :

    This section is devoted to treat aromatic molecules using Huckel's approximations through the secular determinant.

      

    Objectives:
    

    The section will introduce the student to the concepts of Huckel's aromaticity.

    Upon completing the section the student will be able to:

    1. Construct the Secular equations and Secular determinants

    2. Employ the General Secular determinant to calculate energies of energy levels inside cyclic hydrocarbon systems with Pi bonding

     

    Plan :

    First :Study the following file aboutHuckel Aromaticity

  • 

    File

    Huckel's Aromaticity File
  •  

    Second : See the following video about Aromatic Compounds and Huckel's Rule

     

    Third :The following web page provides you with a good reading for Huckel's treatment

    https://www.cobalt.chem.ucalgary.ca/ziegler/Lec.chm373/lec32/Lecture32.pdf

• Topic 11

  Topic Eleven :Metal atomic clusters (Non-carbonyls)File

  • Introduction :

    This section shows how MOT treats metal-metal atom bonding in M2Xn systems. Attention is paid to triple and quadruple bonding systems. Cotton and Wikinson's book, Adanced Inorganic Chemistry is a main reference for this section

     

    Objectives:
    

    The course will introduce the student to the concept of Metal-Metal multiple bonding that exists in M2Xn systems. After completing the section the student will be able to:

    1. Predicts nature of bonding between M and M atoms in the M2Xn

    2. Explain spectra for the molecule/ion 

    Plan:

    First :Read the Chapter 23 from Cotton & Wilkinson, Advanced Inorganic Chemistry, J. Wiley, 

    Second:Study the following file
    

  • 

    File

    Metal atomic clusters (Non-carbonyls) File
  •  

    Third :Join the following forum to Discuss together the impact of quadrupole bond in M2X8 dimers on structure of the molecule (should the molecule be staggered or should it be eclipsed? Why?)

  • 

    Forum

    Cotton & Wilkinson, Advanced Inorganic Chemistry Forum

• Topic 12

  Topic Twelve : Group Theory in Organic Pericyclic Reactions

  • Introduction :

    This section delas with some aspects of symmetry with respect to preicyclic organic reactions

      

    Objectives:

     The students will independently see how group theory can be used in predicting reaction products . After completing the section the student will be able to:

    1. Use general approaches to predict products of pericyclic reactions (including cycloadditions and electrocylic processes).

    2. Predict geometries of different reactions (both thermally and photochemically induced processes). 
       

    Plan:
    

    First :For more information about this section, please Consult your teacher.

    Second:Join the following forum.
    

• روابط لقاءات زووم للمساق للفصل الثاني 2020/2021

  Not available

• روابط مهمة لمرجعين هامين لبداية المساق
  • 

    Forum

    رابط لمرجع كتاب Alan Vincent-Molecular Symmetry and Group Theory Forum

    https://drive.google.com/drive/folders/1wXKKadQgzmJFGsSdWJyoiFWdCLngXkdi?usp=sharing
    

  • 

    Forum

    رابط لتنزيل النسخة قبل المنشورة من كتاب حكمت هلال. لكن حاولوا تنزيل النسخة المنشورة ايضا وارسال نسخة الي كذلك Forum

    https://drive.google.com/drive/folders/1TIqgZoGXU6TLj-hgCXsXMQoDvPvSdDP2?usp=sharing
    

• Turnit in sample testing

  Not available

• أعمال فصلية - أنشطة طلابية للفصل الثاني 2021

  Not available

• امتحانات الفصل الثاني 2021

  Not available

• اعلان الطلاب المهتمين بالمساق

  Not available

• تسجيل لقاءات المساق الفصل الصيفي 2022

  Not available

• Student Activities Summer 2022-23
  • 

    Assignment

    Assignment # 1: Date Due July 18, 2023

    
    

    
    

    1) Consider the systems: [NiCl₄]^2- and [Cr(H₂O)₆]²⁺  . For each system,

    - Show a molecular structure, and write down symmetry point group

    - Use Group theory to find suitable hybrid orbitals of the central atom Sigma bonds

    - Us Group theory to find the Sigma bond Molecular Orbital Energy Level Diagram for the [NiCl₄]^2- ion

    - Describe how Group theory and Vibrational spectra can help confirm the structure for the [NiCl₄]^2- ion (Td or D₄h)