Molecular properties, spectra and complex formation of methylbenzoylthiourea derivatives through experimentaland ab initio calculation studies

Molecular properties, spectra and complex formation of methylbenzoylthiourea derivatives through experimentaland ab initio calculation studies

This thesis describes the comparison between the experimental study and abinitio calculation of methylbenzoylthiourea derivatives based on their molecular properties, spectra and complex formation. For the experimental study, thirteen molecules of methylbenzoylthiourea derivatives (L1-L13)were synth...

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Main Author: Nur Shazwani Ahmad Azam
Format: Thesis
Language:English
Subjects:
QD 480 .N8 2013
Nur Shazwani Ahmad Azam
Tesis FST 2013
Molecules > Models
Online Access:http://umt-ir.umt.edu.my:8080/jspui/bitstream/123456789/3014/1/QD%20480%20.N8%202013%20Abstract.pdf
http://umt-ir.umt.edu.my:8080/jspui/bitstream/123456789/3014/2/QD%20480%20.N8%202013%20FullText.pdf
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spelling my-umt-ir.-30142014-05-18T06:50:32Z Molecular properties, spectra and complex formation of methylbenzoylthiourea derivatives through experimentaland ab initio calculation studies Nur Shazwani Ahmad Azam This thesis describes the comparison between the experimental study and abinitio calculation of methylbenzoylthiourea derivatives based on their molecular properties, spectra and complex formation. For the experimental study, thirteen molecules of methylbenzoylthiourea derivatives (L1-L13)were synthesized and successfully characterized using FTIR and NMR spectroscopy, while the crystal structures of these molecules were analyzed using single crystal X-ray diffraction analysis. For the theoretical study,Gaussian 09 software package at the theoretical level of DFT/B3LYP with three different basis set 6-31G(d,p), 6-31+G(d,p) and 6-311G(d,p) were employed to evaluate the optimized molecular geometry, vibrational frequencies and isotropic chemical shift analysis. Terengganu: Universiti Malaysia Terengganu 2013-03 Thesis en http://dspace.psnz.umt.edu.my/xmlui/handle/123456789/3014 http://umt-ir.umt.edu.my:8080/jspui/bitstream/123456789/3014/1/QD%20480%20.N8%202013%20Abstract.pdf b7b74f52a2326aeb95e4fc7ed61ada94 http://umt-ir.umt.edu.my:8080/jspui/bitstream/123456789/3014/2/QD%20480%20.N8%202013%20FullText.pdf 6a0a61cb904f0a36aecd839830892f68 http://umt-ir.umt.edu.my:8080/jspui/bitstream/123456789/3014/3/license.txt 8a4605be74aa9ea9d79846c1fba20a33 QD 480 .N8 2013 Nur Shazwani Ahmad Azam Tesis FST 2013 Molecules -- Models
institution Universiti Malaysia Terengganu
collection UMT Repository System
language English
topic QD 480 .N8 2013
Nur Shazwani Ahmad Azam
Tesis FST 2013
Molecules -- Models
spellingShingle QD 480 .N8 2013
Nur Shazwani Ahmad Azam
Tesis FST 2013
Molecules -- Models
Nur Shazwani Ahmad Azam
Molecular properties, spectra and complex formation of methylbenzoylthiourea derivatives through experimentaland ab initio calculation studies
description This thesis describes the comparison between the experimental study and abinitio calculation of methylbenzoylthiourea derivatives based on their molecular properties, spectra and complex formation. For the experimental study, thirteen molecules of methylbenzoylthiourea derivatives (L1-L13)were synthesized and successfully characterized using FTIR and NMR spectroscopy, while the crystal structures of these molecules were analyzed using single crystal X-ray diffraction analysis. For the theoretical study,Gaussian 09 software package at the theoretical level of DFT/B3LYP with three different basis set 6-31G(d,p), 6-31+G(d,p) and 6-311G(d,p) were employed to evaluate the optimized molecular geometry, vibrational frequencies and isotropic chemical shift analysis.
format Thesis
author Nur Shazwani Ahmad Azam
author_facet Nur Shazwani Ahmad Azam
author_sort Nur Shazwani Ahmad Azam
title Molecular properties, spectra and complex formation of methylbenzoylthiourea derivatives through experimentaland ab initio calculation studies
title_short Molecular properties, spectra and complex formation of methylbenzoylthiourea derivatives through experimentaland ab initio calculation studies
title_full Molecular properties, spectra and complex formation of methylbenzoylthiourea derivatives through experimentaland ab initio calculation studies
title_fullStr Molecular properties, spectra and complex formation of methylbenzoylthiourea derivatives through experimentaland ab initio calculation studies
title_full_unstemmed Molecular properties, spectra and complex formation of methylbenzoylthiourea derivatives through experimentaland ab initio calculation studies
title_sort molecular properties, spectra and complex formation of methylbenzoylthiourea derivatives through experimentaland ab initio calculation studies
granting_institution Terengganu: Universiti Malaysia Terengganu
url http://umt-ir.umt.edu.my:8080/jspui/bitstream/123456789/3014/1/QD%20480%20.N8%202013%20Abstract.pdf
http://umt-ir.umt.edu.my:8080/jspui/bitstream/123456789/3014/2/QD%20480%20.N8%202013%20FullText.pdf
_version_ 1747835793427136512

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