Watch the Dallas Symposium LIVE, and fundraiser auction
Ticket proceeds support mindat.org! - click here...
Log InRegister
Quick Links : The Mindat ManualThe Rock H. Currier Digital LibraryMindat Newsletter [Free Download]
Home PageAbout MindatThe Mindat ManualHistory of MindatCopyright StatusWho We AreContact UsAdvertise on Mindat
Donate to MindatCorporate SponsorshipSponsor a PageSponsored PagesMindat AdvertisersAdvertise on Mindat
Learning CenterWhat is a mineral?The most common minerals on earthInformation for EducatorsMindat ArticlesThe ElementsThe Rock H. Currier Digital LibraryGeologic Time
Minerals by PropertiesMinerals by ChemistryAdvanced Locality SearchRandom MineralRandom LocalitySearch by minIDLocalities Near MeSearch ArticlesSearch GlossaryMore Search Options
Search For:
Mineral Name:
Locality Name:
Keyword(s):
 
The Mindat ManualAdd a New PhotoRate PhotosLocality Edit ReportCoordinate Completion ReportAdd Glossary Item
Mining CompaniesStatisticsUsersMineral MuseumsClubs & OrganizationsMineral Shows & EventsThe Mindat DirectoryDevice SettingsThe Mineral Quiz
Photo SearchPhoto GalleriesSearch by ColorNew Photos TodayNew Photos YesterdayMembers' Photo GalleriesPast Photo of the Day GalleryPhotography

Taşal, Erol, Kumalar, Mustafa (2013) Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of 3-(2-(4-isopropylpiperazin-1-yl)-2-oxoethyl)-6-(4-methoxybenzoyl)benzo[d]thiazol-2(3H)-one. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 101. 204-217 doi:10.1016/j.saa.2012.08.083

Advanced
   -   Only viewable:
Reference TypeJournal (article/letter/editorial)
TitleAb initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of 3-(2-(4-isopropylpiperazin-1-yl)-2-oxoethyl)-6-(4-methoxybenzoyl)benzo[d]thiazol-2(3H)-one
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsTaşal, ErolAuthor
Kumalar, MustafaAuthor
Year2013 (January)Volume101
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2012.08.083Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID16393372Long-form Identifiermindat:1:5:16393372:0
GUID0
Full ReferenceTaşal, Erol, Kumalar, Mustafa (2013) Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of 3-(2-(4-isopropylpiperazin-1-yl)-2-oxoethyl)-6-(4-methoxybenzoyl)benzo[d]thiazol-2(3H)-one. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 101. 204-217 doi:10.1016/j.saa.2012.08.083
Plain TextTaşal, Erol, Kumalar, Mustafa (2013) Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of 3-(2-(4-isopropylpiperazin-1-yl)-2-oxoethyl)-6-(4-methoxybenzoyl)benzo[d]thiazol-2(3H)-one. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 101. 204-217 doi:10.1016/j.saa.2012.08.083
In(2013) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 101. Elsevier BV

See Also

These are possibly similar items as determined by title/reference text matching only.

Taşal, Erol, Kumalar, Mustafa (2014) FT-IR, HF and DFT structural, vibrational analysis of 5-chloro-3-(2-(4-ethylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 124. 687-696 doi:10.1016/j.saa.2013.11.093
Taşal, Erol, Kumalar, Mustafa (2012) Structure and vibrational spectra of 6-(4-fluorobenzoyl)-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one molecule. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 96. 548-562 doi:10.1016/j.saa.2012.07.060
Taşal, Erol, Kumalar, Mustafa (2012) Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 5-chloro-3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one drug molecule. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 95. 282-299 doi:10.1016/j.saa.2012.04.081
Arivazhagan, M., Anitha Rexalin, D. (2012) FT-IR, FT-Raman, NMR studies and ab initio-HF, DFT-B3LYP vibrational analysis of 4-chloro-2-fluoroaniline. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 96. 668-676 doi:10.1016/j.saa.2012.07.040
Sıdır, İsa, Sıdır, Yadigar Gülseven, Taşal, Erol, Öğretir, Cemil (2010) Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 3-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)benzo[d]thiazol-2(3H)-one. Journal of Molecular Structure, 980 (1) 230-244 doi:10.1016/j.molstruc.2010.07.022
Al-Otaibi, Jamelah S., Al-Wabli, Reem I. (2015) Vibrational spectroscopic investigation (FT-IR and FT-Raman) using ab initio (HF) and DFT (B3LYP) calculations of 3-ethoxymethyl-1,4-dihydroquinolin-4-one. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 137. 7-15 doi:10.1016/j.saa.2014.08.013
Ramalingam, S., Periandy, S., Elanchezhian, B., Mohan, S. (2011) FT-IR and FT-Raman spectra and vibrational investigation of 4-chloro-2-fluoro toluene using ab initio HF and DFT (B3LYP/B3PW91) calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (1) 429-436 doi:10.1016/j.saa.2010.11.005
Govindasamy, P., Gunasekaran, S. (2015) Experimental and theoretical studies of (FT-IR, FT-Raman, UV–Visible and DFT) 4-(6-methoxynaphthalen-2-yl) butan-2-one. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 149. 800-811 doi:10.1016/j.saa.2015.04.043
Prabakaran, A., Muthu, S. (2012) Normal coordinate analysis and vibrational spectroscopy (FT-IR and FT-Raman) studies of (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid using ab initio HF and DFT method. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 99. 90-96 doi:10.1016/j.saa.2012.09.014
El-Nahass, M.M., Kamel, M.A., El-deeb, A.F., Atta, A.A., Huthaily, S.Y. (2011) Ab initio HF, DFT and experimental (FT-IR) investigation of vibrational spectroscopy of P-N,N-dimethylaminobenzylidenemalononitrile (DBM) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 79 (3) 443-450 doi:10.1016/j.saa.2011.02.055
Prasath, M., Muthu, S., Arun Balaji, R. (2013) Vibrational spectroscopy investigation using ab initio and DFT vibrational analysis of 7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepine-4-oxide. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 113. 224-235 doi:10.1016/j.saa.2013.04.104
 
and/or  
Mindat.org is an outreach project of the Hudson Institute of Mineralogy, a 501(c)(3) not-for-profit organization.
Copyright © mindat.org and the Hudson Institute of Mineralogy 1993-2025, except where stated. Most political location boundaries are © OpenStreetMap contributors. Mindat.org relies on the contributions of thousands of members and supporters. Founded in 2000 by Jolyon Ralph.
To cite: Ralph, J., Von Bargen, D., Martynov, P., Zhang, J., Que, X., Prabhu, A., Morrison, S. M., Li, W., Chen, W., & Ma, X. (2025). Mindat.org: The open access mineralogy database to accelerate data-intensive geoscience research. American Mineralogist, 110(6), 833–844. doi:10.2138/am-2024-9486.
Privacy Policy - Terms & Conditions - Contact Us / DMCA issues - Report a bug/vulnerability Current server date and time: August 18, 2025 04:07:54
Go to top of page