Mustafa KUMRU Fatih University, Faculty of Arts and Sciences, Physics Department, 34500...
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VIBRATIONAL ANALYSIS AND INVESTIGATION OF SOME MOLECULAR PROPERTIES OF 2, 3, 4-QUINOLINECARBOXALDEHYDE MOLECULES Mustafa KUMRU Fatih University, Faculty of Arts and Sciences, Physics Department, 34500 Büyükçekmece, Istanbul
Mustafa KUMRU Fatih University, Faculty of Arts and Sciences, Physics Department, 34500 Büyükçekmece, Istanbul
Mustafa KUMRU Fatih University, Faculty of Arts and Sciences,
Physics Department, 34500 Bykekmece, Istanbul
Slide 2
CONTENTS 1. INTRODUCTION 2. EXPERIMENTAL 3.1 Material 3.2 FT-IR
Spectroscopy of Molecules 3.2.1 FT-FIR Spectroscopy of Molecules
3.3 FT-Raman Spectroscopy of molecules 3.4 Dispersive Raman
spectroscopy of molecules 3. RESULTS 4.1 Vibrational Spectra of 2QC
4.2 Vibrational Spectra of 3QC 4.3 Vibrational Spectra of 4QC 4.
CONCLUSIONS
Slide 3
Quinoline is an aromatic nitrogen compound characterized by a
double ring structure contains a benzene fused to pyridine at two
adjacent carbon atoms. Quinoline and its derivatives have been the
research area of many scientists due to their presence in the areas
: Biological medicine Chemicals many other industrial processes
2-Quinolinecarboxaldehyde
3-Quinolinecarboxaldehyde4-Quinolinecarboxaldehyde INTRODUCTION
Structures and vibrational spectra of these molecules were
investigated.
Slide 4
Materials 2QC and 4QC with 97% purity were purchased from Alfa
Aesar, U.S.A., 3QC with 98% purity was purchased from Alfa Aesar,
Germany. These molecules have been used without any further
purification. EXPERIMENTAL
Slide 5
IR Measurements Mid IR spectra were recorded with ATR. The room
temperature far FT-IR (FT-FIR) spectra of
2,3,4-quinolinecarboxaldehyde (600-50 cm -1 ) were recorded by
preparing Polyethylene Pellets (PE) by using Nicolet 6700 FT-IR
spectrometer. The PE and the sample are mixed and ground in a
mortar. The metallic anvil die accessory used for making the
pellets, is also used in this case. Unlike pellets, the die is
heated to 250 C on a heater until its red light turns off. The
temperature is expected to be approximately 130150 C (the melting
temperature of PE is 120130 C). The mixture of PE and the sample
are quickly added in the die, which is assembled and put under
5-ton pressure for 2 min. The die is disassembled and the resulting
PE pellet is put in the sample pellet holder into the IR
spectrometer and FIR spectrum is recorded in the 65050 cm -1
region.
Slide 6
FT-Raman Measurements The FT- Raman spectra were recorded with
NXR 9650 FT-Raman Spectrometer in the range of 4000-50 cm -1 at the
room temperature. The laser have been used has the wavelength of
1024 nm and The InGaAs detector have been used. Dispersive Raman
Measurements The Dispersive Raman spectra of 2QC, 3QC and 4QC were
recorded with Dispersive Raman Microscope (DXR) in the range
3500-50 cm -1 at the room temperature. The laser used has the
wavelength of 780 nm.
Slide 7
EVALUATION OF THE RESULTS
Slide 8
Vibrational Spectra of 2QC : FT-IR spectrum of 2QC
Slide 9
FT-FIR spectrum of 2QC
Slide 10
FT-Raman spectrum of 2QC
Slide 11
Dispersive Raman spectrum of 2QC
Slide 12
The ring C-H stretching vibrations of 2QC are observed at 3058,
3054, 3034, 3019, 3016, 3000 cm -1. The C-H in plane bending
vibrations of 2QC are found at 1299, 1264, 1231, 1203, 1149, 1114
cm -1. The C-H out of plane bending vibrations are found at 998,
990, 986, 838, 762, 752 cm -1. All C-H vibrations are in good
agreement with the literature. The ring C-C stretching vibrations
give rise to bands in the region 1637- 1503 cm -1. The in plane and
out of plane C-C-C deformation bands occur in the region at 752-523
cm -1. The ring C-CHO stretching vibration occurs at 1231 cm
-1.
Slide 13
The ring C-N stretching vibrations observed at 1336 cm -1 (IR)
and 1358 cm - 1 (Dispersive Raman) are from the ring C-N
stretching. The C=N ring stretching vibration were observed at 1503
cm -1 (IR). The C=O stretching vibration of 2QC is observed at 1703
cm-1 in FT-IR, 1709 cm -1 in FT-Raman and 1704 cm -1 in Dispersive
Raman. However, The C-O in plane bending vibration is observed at
748 cm -1 in FT-IR, 746 cm -1 in Dispersive Raman. The C-O out of
plane bending vibration is at 282 cm -1.
Slide 14
Vibrational Spectra of 3QC : FT-IR spectrum of 3QC
Slide 15
FT-FIR spectrum of 3QC
Slide 16
FT-Raman spectrum of 3QC
Slide 17
Dispersive Raman spectrum of 3QC
Slide 18
The C-H stretching vibrations are observed at 3070, 3066, 3043,
3029, 3006, 3000 cm -1. However, one C-H stretching vibration of
the aldehyde groups is observed at 2689 cm -1. The C-H in plane
bending vibrations of 3QC have been found at 1266, 1211, 1162,
1141, 1122 cm -1. The C-H out of plane bending vibrations are found
at 993, 983, 907, 876, 786 cm -1. The C-C stretching vibration
frequencies are observed in the region 1601- 1422 cm -1. The C-C-C
deformation bands occur in the region 751-523 cm -1. The ring C-CHO
stretching vibration are observed at 1162 cm -1 (FT-IR) and 1167 cm
-1 (Raman).
Slide 19
The ring C-N vibration frequency was observed at 1335 cm -1
(FT-IR) are from. The C=N ring stretching vibrations were observed
at 1569 cm -1 (FT-IR), 1600 cm -1 (FT-Raman) and 1567 cm -1
(Dispersive Raman). The C=O stretching vibration of 3QC was
observed at 1695 cm -1 in FT-IR, 1690 cm -1 in FT-Raman and 1686 cm
-1 in Dispersive Raman. The C-O in plane bending vibration is
observed at 668 cm -1 in FT-IR. The C-O out of plane bending
vibration is at 268 cm -1.
Slide 20
Vibrational Spectra of 4QC : FT-IR spectrum of 4QC
Slide 21
FT-FIR spectrum of 4QC
Slide 22
FT-Raman spectrum of 4QC
Slide 23
Dispersive Raman spectrum of 4QC
Slide 24
The C-H stretching vibrations which are observed at 3080, 3066,
3057, 3028, 3011, 3008 cm -1. However, one C-H stretching vibration
of the aldehyde groups is observed at 2832 cm -1. The C-H in plane
bending vibrations of 4QC are found at 1290, 1265, 1210, 1158,
1137, 1095 cm -1. The C-H out of plane bending vibrations are found
at 961, 883, 847, 772, 748 cm -1. The ring C-C stretching
vibrations occur in the region 1634-1343 cm -1. The C-C-C
deformation bands occur in the region 772-547 cm -1. C-CHO
stretching vibration occur at 1210 cm -1.
Slide 25
The ring C-N stretching vibration bands were observed at 1320
cm -1 (IR) and 1301 cm -1 (Raman). Furthermore, the C=N ring
stretching vibrations were found at 1568 cm -1 (IR) and 1563 cm -1
(Raman). The C=O stretching vibration has been observed at 1739 cm
-1 in FT-IR, 1697 cm -1 in FT-Raman. The C-O in plane bending
vibration has been observed at 709 cm -1 in FT-IR, 710 cm -1 Raman
and 706 cm -1 in Dispersive Raman. The C-O out of plane bending
vibration was observed at 138 cm -1 in Raman.
Slide 26
Vibrational Spectra of 2QC, 3QC and 4QC in FT-IR
Slide 27
Vibrational Spectra of 2QC, 3QC and 4QC in FT-FIR
Slide 28
Vibrational Spectra of 2QC, 3QC and 4QC in FT-RA
Slide 29
Vibrational Spectra of 2QC, 3QC and 4QC in Disp. Ra
Slide 30
Experimental vibrational frequencies of 2QC, 3QC and 4QC and
their mode assignments
Slide 31
Slide 32
Slide 33
Experimental and calculated scaled vibrational frequencies of
2QC
Slide 34
Slide 35
Slide 36
Experimental and calculated scaled vibrational frequencies of
3QC
Slide 37
Slide 38
Slide 39
Experimental and calculated scaled vibrational frequencies of
4QC
Slide 40
Slide 41
Slide 42
V ibrational spectra of n-quinolinecarboxaldehyde, where n = 2,
3 and 4, have been obtained experimentally by using FT-IR
(including mid and far region), FT-Raman and Dispersive Raman
methods. The position of carboxaldehyde (-HC=O) unit affects the
vibrational spectra significantly. There is a strong broad peak in
the spectrum of 4QC at 3226 cm -1 that is absent in the spectra of
2QC and 3QC. This peak arises from the H- bond between one of the
benzene hydrogens and O of carboxaldehyde, i.e. H O. CONCLUSIONS
H
Slide 43
Our Related Articles: V. Kk, A. Altun, M. Kumru, "Combined
experimental and theoretical studies on the vibrational spectra of
2-quinolinecarboxaldehyde", Spectrochim Acta Part A 85(2012)9298 M.
Kumru, V. Kk, T. Bardak, Theoretical and experimental studies on
the vibrational spectra of 3-quinolinecarboxaldehyde", Spectrochim
Acta Part A 90(2012)2834 M. Kumru, V. Kk, P. Akyrek, Vibrational
spectra of Quinoline-4- carbaldehyde: Combined experimental and
theoretical studies, (Submitted to Journal)
Slide 44
Acknowledgement Fatih University research fund Assoc. Prof.
Ahmet ALTUN Assoc. Prof. Kurtulu GLCK Assoc. Prof. Levent SARI Dr.
Vesile KK Tayyibe BARDAKI Perihan AKYREK Mustafa KOCADEMR