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Vibrational Spectral Investigation, Molecular Structure and Electronic Interaction of 7-Diethylamino-4-Methyl Coumarin

This document is a project report submitted by G.Shiji to partial fulfillment of the degree of Master of Science in Physics. It investigates the vibrational spectral, molecular structure, and electronic interactions of 7-Diethylamino-4-methylcoumarin through computational and experimental methods. The project was conducted under the guidance of Dr. M. Amalanathan and involved optimizing the molecular geometry, analyzing the natural bond orbitals and charges, calculating the HOMO-LUMO energy gap, and assigning vibrational frequencies based on FT-IR and FT-Raman spectra. The results of the computational and experimental analyses are discussed in the report.

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53 views16 pages

Vibrational Spectral Investigation, Molecular Structure and Electronic Interaction of 7-Diethylamino-4-Methyl Coumarin

This document is a project report submitted by G.Shiji to partial fulfillment of the degree of Master of Science in Physics. It investigates the vibrational spectral, molecular structure, and electronic interactions of 7-Diethylamino-4-methylcoumarin through computational and experimental methods. The project was conducted under the guidance of Dr. M. Amalanathan and involved optimizing the molecular geometry, analyzing the natural bond orbitals and charges, calculating the HOMO-LUMO energy gap, and assigning vibrational frequencies based on FT-IR and FT-Raman spectra. The results of the computational and experimental analyses are discussed in the report.

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ram
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© © All Rights Reserved
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VIBRATIONAL SPECTRAL INVESTIGATION,

MOLECULAR STRUCTURE AND ELECTRONIC


INTERACTION OF 7-DIETHYLAMINO-4-METHYL
COUMARIN

A PROJECT REPORT

Submitted by
G.SHIJI
Reg.No:20173102521219

In partial fulfillment for the award of the degree of


MASTER OF SCIENCE
in
PHYSICS

Under the guide of


Dr. M. AMALANATHAN, M.Sc., M.Phil., Ph.D.,

DEPARTMENT OF PHYSICS
NANJIL CATHOLIC COLLEGE OF ARTS AND SCIENCE
KALIAKKAVILAI
MANONMANIUM SUNDARANAR UNIVERSITY
THIRUNELVELI – 627 012

APRIL -2019
CERTIFICATE

This is to certify that this project work entitled “VIBRATIONAL SPECTRAL


INVESTIGATION, MOLECULAR STRUCTURE AND ELECTRONIC
INTERACTIONS OF 7-DIETHYLAMINO-4-METHYLCOUMARIN” is a bonafide
and independent work done by the G.SHIJI in partial fulfillment for the award of the
degree of MASTER OF SCIENCE IN PHYSICS at Nanjil Catholic College of Arts and
Science under my supervision and guidance.

Place: Kaliyakkavilai Project Guide,

Date: Dr. M. Amalanathan, M.Sc.,M.Phil.,Ph.D.,

Head of Department

Dr. P. Sekar Ramasubramanian, M.Sc, M.Phil., Ph.D.

Examiners

1.

2.
DECLARATION

I hereby declare that this project entitled “VIBRATIONAL SPECTRAL

INVESTIGATION, MOLECULAR STRUCTURE AND ELECTRONIC

INTERACTIONS OF 7-DIETHYLAMINO-4-METHYLCOUMARIN” is a bonafide

and independent work done by us under the guidance of Dr.M.Amalanathan,

M.Sc.,M.Phil.,Ph.D., Assistant Professor, Department Of Physics, Nanjil Catholic

College of Arts and Science, Kaliyakkavilai.

Place: Kaliyakkavilai G.SHIJI

Date:
ACKNOWLEDGMENT

First of all I express out deep sense of gratitude and thanks to the god Almighty
for the successful completion of this project work.

I wish to express my sincere thanks to Rev. FR.M.ECKERMENS MICHEAL,


Secretary, Nanjil Catholic College of Arts and Science for providing the facilities to
complete this project.

I express my sincere thanks to Dr.A.MEENAKSHI SUNDAR RAJAN., M.A.,


Ph.D., Principal, Nanjil Catholic College of Arts and Science.

I express out sincere thanks to Dr.P.SEKAR RAMA SUBRAMANIAN M.Sc.,


M.Phil, Ph.D., Head of the Department of Physics, Nanjil Catholic College of Arts and
Science.

I find great pleasure in expressing my heartful thanks to our respected guide,


Dr.M.Amalanathan, M.sc.,M.Phil.,Ph.D., Assistant Professor in Physics, Nanjil
Catholic College of Arts and Science, for his support and constant encouragement.

Finally I thank our parents and friends for their continuous encouragement and
useful suggestions for the completion of my project work.

G.SHIJI
ABSTRACT

The optimized geometry and vibrational wave numbers of 7-Diethylamino-4-


methylcoumarin have been computed using B3LYP/6-311++G(d,P) levels. FT-Raman
and FT-IR spectra were recorded and analyzed. The assignments of the vibrational
spectra have been carried out with help of VEDA program. The optimized geometrical
parameters like bond length, bond angles and dihedral angles were compared with
experimental values and is agreed the value. The natural bond orbital analysis confirms
the occurence of strong intermolecular hydrogen bonding. The energy gap between
HOMO and LUMO of title compound is 4.364 eV. The charge occupied by 7-
Diethylamino-4-methylcoumarin compound is explained by the molecular electrostatic
potential analysis.
TABLE OF CONTENTS

CHAPTERS TITLE PAGE.NO.

ABSTRACT

LIST OF TABLES

LIST OF FIGURES

I INTRODUCTION

1.1 GENERAL INTRODUCTION TO SPECTROSCOPIC ANALYSIS

1.2. AIM OF THE WORK

II REVIEW OF LITERATURE

2.1. INTRODUCTION

2.2. USES OF LITERATURE REVIEW

2.3. REVIEW OF RELATED LITERATURES

III VIBRATIONAL SPECTROSCOPY

3.1. INTRODUCTION TO SPECTROSCOPY

3.2. TYPES OF SPECTROSCOPY

3.2.1. ATOMIC SPECTROSCOPY

3.2.2. MOLECULAR SPECTROSCOPY

3.3. VIBRATIONAL SPECTROSCOPY

3.4. INFRARED SPECTROSCOPY

3.4.1. INFRARED SPECTRA

3.4.2. MOLECULAR VIBRATIONS

3.4.3. INFRARED SELECTION RULE

3.5. RAMAN SPECTROSCOPY

3.5.1. CLASSICAL THEORY

3.5.2. QUANTUM THEORY


3.6. INSTRUMENTATION

3.6.1. IR SPECTROMETER

3.6.1.1. DISPERSIVE INFRARED

SPECTROMETER

3.6.1.2. FOURIER TRANSFORM

SPRCTROMETER

3.6.2. RAMAN SPECTROMETER

IV COMPUTATIONAL DETAILS

4.1. INTRODUCTION

4.1.1. COMPUTATIONAL TECHNIQUES

4.1.2. OBJECTIVES

4.1.3. POPULARITY

4.1.4. ADVANTAGES

4.2. QUANTUM CHEMICAL COMPUTATION

4.2.1. QUANTUM COMPUTATION

4.2.2. THERORITICAL MODEL

4.2.3. PROPERTIES

4.3. METHODS OF COMPUTATION

4.4. BASIS SET

4.5. Z-MATRIX

4.6. COMPUTATION AN ADVANTAGES AND

DISADVANTAGES

4.7. USES OF COMPUTATIONAL

V RESULTS AND DISCUSSIONS

5.1. INTRODUCTION
5.2. COMPUTATIONAL DETAILS

5.3. EXPERIMENTAL DETAILS

5.4. OPTIMIZED GEOMETRY

5.5. NBO ANALYSIS

5.6. CHARGE ANALYSIS

5.7. HOMO LUMO ENERGY GAP

5.8. MOLECULAR ELECTROSTATIC POTENTIAL

5.9. VIBRATIONAL SPECTRAL ANALYSIS

5.10. CONCLUSION

REFERENCES
LIST OF TABLES

TABLE TITLE PAGE

NO NO

5.1 Optimized parameters of 7-Diethylamino-4-methyl

coumarin in calculated at B3LYP/6-311++G(d,P) level

5.2 Second order perturbation theory analysis of

7-Diethyl amino-4-methylcoumarin at NBO basis

5.3 Calculated Mulliken and natural charges of

7-Diethylamino-4-methylcoumarin

5.4 Calculated and observed vibrational wavenumbers of

7-Diethylamino-4-methylcoumarin
LIST OF FIGURES

FIGURE TITLE PAGE

NO. NO.

1.1 Analysis of white light by dispersing it with a prism


is an example of spectroscope

3.1 Vibrations of molecules in six different ways

3.2 Energy level showing Rayleigh and Raman lines

3.3 Schematic diagram of dispersive infrared spectrometer

3.4 Superposition of sine waves

3.5 The interferometer arrangement of FTIR

3.6 The schematics of a Raman spectrometer

3.7 Sample illumination geometry of Raman spectrometer

4.1 The Bloch sphere is a representation of a Qubit

4.2 Ab initio electronic structure methods in terms of energy

4.3. Two arrangements of electrons around the nucleus of

an atom having the same probability within HF theory

4.4 Flowchart illustrating the Hartee - Fock method

5.1 Optimized structure of 7-Diethylamino-4-methylcoumarin

5.2 HOMO and LUMO plot of 7D4MC

5.3 The TD mapped surface of the 7D4MC molecule

5.4 The MESP mapped surface of the 7D4MC molecule

5.5 FT-IR spectrum of 7D4MC in the region 400-4000cm-1

5.6. FT-Raman spectrum of 7D4MC in the region 400-4000cm-1


CHAPTER-I
CHAPTER-II
CHAPTER-III
CHAPTER-IV
CHAPTER-V
REFERENCES

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