MCH-206: Computational Methods in Chemistry Syllabus M.Sc.(CHEMISTRY) 2nd-II Sem Syllabus for DAVV Indore Affiliated Institutions

DEVI AHILYA VISHWAVIDYALAYA, DAVV INDORE Syllabus

M.Sc. (CHEMISTRY) Second-2nd- II Semester Curriculum/ Syllabus

MCH-206: Computational Methods in Chemistry Syllabus

(This is a theory cum-laboratory course with more emphasis on laboratory work). 

Unit-I : Introduction to computers and Computing

Basic structure and functioning of computer with a PC as illustrative example. Operating systems with DOS as an example Introduction to UNIX and WINDOWS.

Unit-II : Computer Programming in FORTRAN/C/BASIC

(the language features are listed here with reference to FORTRAN. The instructor may choose another language such as BASIC or C the features may be replaced appropriately). Constants and variables. Operations and symbols Expressions. Arithmetic assignment statement. Input and output Format statement. Termination statements. Branching statements as IF or GO TO statement. LOGICAL variables. Double precession variables. Subscripted variables and DIMENSION. DO statement FUNCTION AND SUBROUTINE. COMMON and DATA statement

Unit-III : Programming in Chemistry

Developing of small computer codes (FORTRAN/C/BASIC) involving simple formulae in Chemistry, such as Van der Waals equation. Chemical kinetics (determination of Rate constant) Radioactive decay (Half Life and Average Life). Determination Normality, Molarity nd Molality of solutions. Evaluation Electronegativity of atom and Lattice Energy from experimental

determination of molecular weight and percentage of element organic compounds using data from experimental metal representation of molecules in terms of elementary structural features such as bond lengths, bodn angles, dihedral angles, etc.

Unit-IV : Use of Computer programmes

Operation of PC. Data Processing. Running of standard Programs and Packages such as MS WORD, MS EXCEL special emphasis on calculations and chart formations. X-Y plot. Use of Programs Chemcraft, Molden and PovRey.

Book Suggested :

• Fundamentals of Computer : V. Rajaraman (Prentice Hall)
• Computers in Chemistry : K.V. Raman (Tata Mc Graw Hill)
• Computer Programming in FORTRAN IV-V Rajaraman (Prentice Hall)

MCH-207: PRACTICAL Syllabus M.Sc.(CHEMISTRY) 2nd-II Sem Syllabus for DAVV Indore Affiliated Institutions

DEVI AHILYA VISHWAVIDYALAYA, DAVV INDORE Syllabus

M.Sc. (CHEMISTRY) Second-2nd- II Semester Curriculum/ Syllabus

MCH-207: PRACTICAL Syllabus

Chromatography Separation of cations and anions by

Column Chromatography : Ion exchange.

Preparations

Preparation of selected inorganic compounds and their studies by I.R. electronic spectra, Mossbauer, E.S.R. and magnetic susceptibility measurements. Handling of air and moisture sensitive compounds.

Organic Synthesis

Aldol condensation Dibenzal acetone from benzaldehyde. Sandmeyer reactuion : p- Chlorotoluene from p-toluidine. Acetoacetic ester Condensation : Synthesis of ethyl-nbutylacetoacetate by A.E.E. condensation. Connizzaro reaction : 4-Chlorobenzaldehyde as substrate. Friedel Crafts reaction : b-Benzoyl propionic acid from succinic anhydride and benzene. Aromatic electrophilic sustitutions : Synthesis of p-nitroaniline and p-bromoaniline. The Products may be Characterized by Spectral Techniques.

Quantitative Analysis

Determination of the percentage or number of hydroxyl groups in an organic compound by acetylation method. Estimation of amines/phenols using bromate bromide solution/or acetylation method. Determination of lodine and Saponification values of an oil sample. Determination of DO, COD and BOD of water sample.

Conductometry

i. Determination of the velocity constant, order of the reaction and energy of activation for saponification of ethyl acetate by sodium hydroxide conductometrically.

ii. Determination of solubility and solubility product of sparingly soluble salts 9e.g. PbSO4, BaSO4) conductometrically.

iii. Determination of the strength of strong and weak acid in a given mixture conductometrically.

iv. to study of the effect of solvent on the conductance of AgNO3/acetic acid and to determine the degree of dissociation and equilibirum constant in different solvents and in their mixtures (DMSO, DMF, dioxane, acetone, water) and to test the validity of Debye- Huckel-Onsager theory.

v. Determination of the activity coefficient of zinc ions in the solution of 0.002 M zinc sulphate using Debye Huckel's limiting law.

Potentiometry/pH metry

1. Determination of strengths of halides in a mixture potentiometrically.

2. Determination of the valency of mercurous ions potentiometrically.

3. Determination of the strength of strong and weak acids in a given mixture using a

potentiometer/pH meter.

4. Determination of temperature dependence of EMF of a cell.

5. Determination of the formation constant of silver-ammonia complex and stoichiometry of

the complex potentiometrically.

6. Acid-base titration in a non-aqueous media using a pH meter.

7. Determination of activity and activity coefficient of electrolytes.

8. Determination of the dissociation constant of acetic acid in DMSO. DMF, acetone adn

dioxane by titrating it with KOH.

9. Determination of the dissociation constnat of monobasic/dibasic acid by albert-Sderjeant

method.

10. Determination of thermodynamic constants, DG, DS, and DH for the reaction by e.m.f.

method. Zn + H2SO4 -> ZnSO4 + 2 H

Polarimetry

1. Determination of rate constant for hydrolysis/inversion of sugar using a polarimeter.

2. Enzyme kinetics-inversion of sucrose.

Books Suggested

1. Vogel's Textbook of Quantitative Analysis, revised, J. Bassett, R.C. Denney, G.H. Jeffery and J. Mendham, ELBS.

2. Synthesis and Characterization of Inorganic Compounds, W.L. Jolly. Prentice Hall.

3. Experiments and Techniques in Organic Chemistry, D.P. Pasto, C. Johnson and M. Miller, Prentice Hall.

4. Macroscale and Microscale Organic Experiments, K.L. Williamson, D.C. Health.

5. Systematic Qualitative Organic Analysis, H. Middleton, Adward Arnold.

6. Handbook of Organic Analysis-qualitative and Quantitative. H. Clark, Adward Arnold.

7. Vogel's Textbook of Practical Organic Chemistry, A.R. Tatchell, John Wiley.

8. Practical Physical Chemistry, A.M. James and F.E. Prichard, Longman.

9. Findley's Practical Physical chemistry, B.P. Levitt, Longman.

10. Experimental Physical Chemistry, R.C. Das and B. Behera, Tata McGraw Hill. 

MCH-301 Molecular Spectroscopy Organic Chemistry Syllabus M.Sc.(CHEMISTRY) 3rd-III Sem Syllabus for DAVV Indore Affiliated Institutions

DEVI AHILYA VISHWAVIDYALAYA, DAVV INDORE Syllabus

M.Sc. (CHEMISTRY)Third-3rd-III Semester Curriculum/ Syllabus

MCH-301: Molecular Spectroscopy (Organic Chemistry) Syllabus

Unit -I : Ultraviolet and Visible spectroscopy

Fundamentals, effect of solvent and extending conjugation on electronic transitions, ultraviolet bands for carbonyl compounds, unsaturated carbonyl compounds, dienes, conjugated polyenes, Fieser Woodward rules for conjugated dienes and carbonyl compounds,ultraviolet spectra of aromatic compounds. Steric effect in biphenyls

Unit -II : Infrared Spectroscopy

 Characteristic vibrational frequencies of alkanes, alkenes, alkynes, aromatic compounds, alcohols, ethers, phenols and amines. Detailed study of vibrational frequencies of carbonyl compounds (ketones, aldehydes, esters, amides, acids, anhydrides,lactones, lactams and conjugated carbonyl compounds). Effect of hydrogen bonding and solvent effect on vibrational frequencies, overtones, combination bands and Fermi resonance

Unit –III : Nuclear Magnetic Resonance Spectroscopy

 General introduction and definition, chemical shift, spin-spin interaction, shielding mechanism, mechanism of measurement, chemical shift values and correlation for protons bonded to carbon (aliphatic, olefinic, aldehydic and aromatic) and other nuclei (alcohols, phenols, enols, carboxylic acids, amines, amides & mercapto), chemical exchange, effect of deuteration, Stereochemistry, hindered rotation, Karplus curvevariation of coupling constant with dihedral angle,NMR shift reagents,Solvent effects, Nuclear overhauser effect (NOE).

Carbon-13 NMR Spectroscopy: General considerations, chemical shift (aliphatic olefinic , alkyne, aromatic, heteroaromatic and carboynl carbon), coupling constants. Two dimensional NMR spectroscopy:COSY, HETCOR, NOESY, DEPT, HMBC and HMQC techniques 

Unit- IV : Mass Spectrometry 

Introduction, ion production EI, CI, FD, ESI and FAB, ion analysis, ion abundance, Mass spectral fragmentation of organic compounds, common functional groups, molecular ion peak, metastable ion peak, Mc Lafferty rearrangement , Nitrogen rule, High resolution mass spectrometry. Combined problems based on UV, IR, NMR and Mass spectral techniques

Books Suggested 

1. R.M. Silverstein, G.C. Bassler and T.C. Morrill, Spectrometric Identification of Organic Compounds, John Wiley

2. R.J. Abraham, J. Fisher and P. Loftus, Introduction to NMR spectroscopy, Wiley

3. J.R. Dyer, Application of Spectroscopy of Organic Compounds, Prentice Hall

4. D.H. Williams, I. Fleming, Spectroscopic Methods in Organic Chemistry, Tata McGraw-Hill

5. Banwell, Fundamentals of Molecular Spectroscopy, Tata McGraw Hill

6. G. Aruldhas, Molecular Structure and Spectroscopy, Prentice Hall