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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

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Reference TypeJournal (article/letter/editorial)
TitleAb 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
JournalJournal of Molecular Structure
AuthorsSıdır, İsaAuthor
Sıdır, Yadigar GülsevenAuthor
Taşal, ErolAuthor
Öğretir, CemilAuthor
Year2010 (September)Volume980
Issue1
PublisherElsevier BV
DOIdoi:10.1016/j.molstruc.2010.07.022Search in ResearchGate
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Mindat Ref. ID16559144Long-form Identifiermindat:1:5:16559144:7
GUID0
Full ReferenceSıdır, 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
Plain TextSıdır, 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
In(2010, September) Journal of Molecular Structure Vol. 980 (1) Elsevier BV

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Taşal, Erol, Sıdır, İsa, Gülseven, Yadigar, Öğretir, Cemil, Önkol, Tijen (2009) Vibrational spectra and molecular structure of 3-(piperidine-1-yl-methyl)-1,3-benzoxazol-2(3H)-one molecule by density functional theory and Hartree–Fock calculations. Journal of Molecular Structure, 923 (1) 141-152 doi:10.1016/j.molstruc.2009.02.017
Sıdır, İsa, Sıdır, Yadigar Gülseven, Kumalar, Mustafa, Taşal, Erol (2010) Ab initio Hartree–Fock and density functional theory investigations on the conformational stability, molecular structure and vibrational spectra of 7-acetoxy-6-(2,3-dibromopropyl)-4,8-dimethylcoumarin molecule. Journal of Molecular Structure, 964 (1) 134-151 doi:10.1016/j.molstruc.2009.11.023
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
Taşal, Erol, Sıdır, İsa, Gülseven, Yadigar, Öğretir, Cemil, Önkol, Tijen (2009) Experimental and density functional theory and ab initio Hartree-Fock study on the vibrational spectra of 5-chloro-6-(4-chlorobenzoyl)-2-benzothiazolinone molecule. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 72 (4) 801-810 doi:10.1016/j.saa.2008.11.023
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
Gülseven Sıdır, Yadigar, Sıdır, İsa, Taşal, Erol, Ermiş, Emel (2011) Studies on the electronic absorption spectra of some monoazo derivatives. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 78 (2) 640-647 doi:10.1016/j.saa.2010.11.040
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
Sıdır, İsa, Sıdır, Yadigar Gülseven (2017) Experimental and theoretical investigation of the molecular, electronic structure and solvatochromism of phenyl salicylate: External electric field effect on the electronic structure. Journal of Molecular Structure, 1147. 206-216 doi:10.1016/j.molstruc.2017.06.103
Sıdır, İsa, Sıdır, Yadigar Gülseven, Berber, Halil, Fausto, Rui (2022) Solvato-, thermo- and photochromism in a new diazo diaromatic dye: 2-(p-tolyldiazenyl)naphthalen-1-amine. Journal of Molecular Structure, 1267. Elsevier BV. 133595 doi:10.1016/j.molstruc.2022.133595
Sıdır, Yadigar Gülseven, Sıdır, İsa (2013) Structure–activity relationships for novel drug precursor N-substituted-6-acylbenzothiazolon derivatives: A theoretical approach. Journal of Molecular Structure, 1045. 131-138 doi:10.1016/j.molstruc.2013.04.006
Sıdır, İsa, Sıdır, Yadigar Gülseven, Kayagil, İsmail (2011) Conformational stability, the spectroscopic (FT-IR and UV), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 6,8-diphenylimidazo[1,2-α]pyrazine molecule by ab initio HF and density functional methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 81 (1) 339-352 doi:10.1016/j.saa.2011.06.021
 
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