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000032820 0247_ $$2DOI$$a10.1016/S0924-2031(03)00093-6
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000032820 084__ $$2WoS$$aChemistry, Analytical
000032820 084__ $$2WoS$$aChemistry, Physical
000032820 084__ $$2WoS$$aSpectroscopy
000032820 1001_ $$0P:(DE-Juel1)VDB793$$aKoglin, E.$$b0$$uFZJ
000032820 245__ $$aThe vibrational spectra of metabolites of methabenzthiazuron: 2-amino-benzothiazole and 2-(methylamino)benzothiazole
000032820 260__ $$aAmsterdam [u.a.]$$bElsevier Science$$c2003
000032820 300__ $$a49 - 61
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000032820 440_0 $$010442$$aVibrational Spectroscopy$$v33$$x0924-2031
000032820 500__ $$aRecord converted from VDB: 12.11.2012
000032820 520__ $$aThe interaction of metabolites such as 2-amino-benzothiazole (ABT) and 2-(methylamino)benzothiazole (MABT), originating from pesticides, is of significant importance with respect to the development of our ecosystem. The study of such complex systems requires the use of multiple analytical techniques. In order to enable such an approach, the relevant part of the vibrational spectra of ABT and MABT are interpreted using quantum mechanically calculated vibrational frequencies and intensities. The B3LYP and BLYP DFT methods were employed, using 6-31G(d, p) and aug-cc-pVDZ basis sets. Using the shifts induced by C-13 substitution of one of the carbon atoms in ABT and MABT, the major spectral lines in the fingerprint spectral region were assigned. (C) 2003 Published by Elsevier B.V.
000032820 536__ $$0G:(DE-Juel1)FUEK257$$2G:(DE-HGF)$$aChemie und Dynamik der Geo-Biosphäre$$cU01$$x0
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000032820 650_7 $$2WoSType$$aJ
000032820 65320 $$2Author$$a2-amino-benzothiazole
000032820 65320 $$2Author$$a2-(Methylamino)benzothiazole
000032820 65320 $$2Author$$aFr-IR
000032820 65320 $$2Author$$aFT-raman
000032820 65320 $$2Author$$adensity functional theory
000032820 7001_ $$0P:(DE-Juel1)VDB2348$$aWitte, E. G.$$b1$$uFZJ
000032820 7001_ $$0P:(DE-HGF)0$$aMeier, R.$$b2
000032820 773__ $$0PERI:(DE-600)1500818-6$$a10.1016/S0924-2031(03)00093-6$$gVol. 33, p. 49 - 61$$p49 - 61$$q33<49 - 61$$tVibrational spectroscopy$$v33$$x0924-2031$$y2003
000032820 8567_ $$uhttp://dx.doi.org/10.1016/S0924-2031(03)00093-6
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000032820 9141_ $$y2003
000032820 915__ $$0StatID:(DE-HGF)0010$$aJCR/ISI refereed
000032820 9201_ $$0I:(DE-Juel1)VDB50$$d31.12.2006$$gICG$$kICG-IV$$lAgrosphäre$$x0
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