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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
Published: Terengganu: Universiti Malaysia Terengganu 2014
Subjects:
QD 480 .N8 2013
Nur Shazwani Ahmad Azam
Tesis FST 2013
Molecules > Models
Online Access:http://dspace.psnz.umt.edu.my/xmlui/handle/123456789/3014
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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 QD 480 .N8 2013 Nur Shazwani Ahmad Azam Tesis FST 2013 Molecules -- Models 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. 2014-05-18T06:50:32Z 2014-05-18T06:50:32Z 2013-03 Thesis http://dspace.psnz.umt.edu.my/xmlui/handle/123456789/3014 en application/pdf application/pdf Terengganu: Universiti Malaysia Terengganu
institution Universiti Malaysia Terengganu
building Perpustakaan Sultanah Nur Zahirah
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Terengganu
content_source UMT-IR
url_provider http://umt-ir.umt.edu.my:8080/
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
publisher Terengganu: Universiti Malaysia Terengganu
publishDate 2014
url http://dspace.psnz.umt.edu.my/xmlui/handle/123456789/3014
_version_ 1738395445853421568
score 13.188404

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