About: Structural (X-ray), spectral (FT-IR and Raman) and quantum chemical investigations of a series of 6-benzylaminopurine derivatives

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About: Structural (X-ray), spectral (FT-IR and Raman) and quantum chemical investigations of a series of 6-benzylaminopurine derivatives Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The structural and spectroscopic properties of 6-(2-methylbenzylamino)purine 1, 6-(4-methylbenzylamino)purine 2, 6-(3,4-dimethoxybenzylamino)purine 3, 2-chloro-6-(3-bromobenzylamino)-9-isopropylpurine 4 and 2-chloro-6-(3,4-dichlorobenzylamino)-9-isopropylpurine 5 have been investigated by means of single crystal X-ray diffraction analysis, FT-IR and Raman spectroscopy, and quantum chemical calculations, where HF, DFT, RI-MP2 and MP2 methods in combination with the cc-pVDZ basis set have been used. The theoretically obtained structural as well as spectral parameters have been compared with those experimentally obtained. One of the unusual structural features is the finding that the electroneutral form of 6-(2-methylbenzylamino)purine 1 is protonated at the N7 position of the purine ring, which is not a typical protonation site for N9-unsubstituted adenine derivatives. The structural and spectroscopic properties of 6-(2-methylbenzylamino)purine 1, 6-(4-methylbenzylamino)purine 2, 6-(3,4-dimethoxybenzylamino)purine 3, 2-chloro-6-(3-bromobenzylamino)-9-isopropylpurine 4 and 2-chloro-6-(3,4-dichlorobenzylamino)-9-isopropylpurine 5 have been investigated by means of single crystal X-ray diffraction analysis, FT-IR and Raman spectroscopy, and quantum chemical calculations, where HF, DFT, RI-MP2 and MP2 methods in combination with the cc-pVDZ basis set have been used. The theoretically obtained structural as well as spectral parameters have been compared with those experimentally obtained. One of the unusual structural features is the finding that the electroneutral form of 6-(2-methylbenzylamino)purine 1 is protonated at the N7 position of the purine ring, which is not a typical protonation site for N9-unsubstituted adenine derivatives. (en)
Title	Structural (X-ray), spectral (FT-IR and Raman) and quantum chemical investigations of a series of 6-benzylaminopurine derivatives Structural (X-ray), spectral (FT-IR and Raman) and quantum chemical investigations of a series of 6-benzylaminopurine derivatives (en)
skos:prefLabel	Structural (X-ray), spectral (FT-IR and Raman) and quantum chemical investigations of a series of 6-benzylaminopurine derivatives Structural (X-ray), spectral (FT-IR and Raman) and quantum chemical investigations of a series of 6-benzylaminopurine derivatives (en)
skos:notation	RIV/61989592:15310/11:10222337!RIV12-MSM-15310___
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0058), P(IAA401370901), Z(MSM6198959218)
http://linked.open...iv/cisloPeriodika	1-3
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Trávníček, Zdeněk Čajan, Michal
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Palackého v Olomouci / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	232763
http://linked.open...ai/riv/idVysledku	RIV/61989592:15310/11:10222337
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	X-ray structure, Purine derivatives, Adenine derivatives, Vibrational spectra, Quantum chemical calculations (en)
http://linked.open.../riv/klicoveSlovo	Purine derivatives Quantum chemical calculations Vibrational spectra X-ray structure Adenine derivatives
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[EEAAD67AAAEA]
http://linked.open...i/riv/nazevZdroje	Journal of Molecular Structure
http://linked.open...in/vavai/riv/obor	CC
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Structure, stability and spectral properties of transition metals complexes with cytokinines and inhibitors of cyclin-dependent kinases: A Molecular modelling Regional Centre of Advanced Technologies and Materials
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	944
http://linked.open...iv/tvurceVysledku	Trávníček, Zdeněk Čajan, Michal
http://linked.open...ain/vavai/riv/wos	000291085700051
http://linked.open...n/vavai/riv/zamer	Komplexní sloučeniny a oxidy přechodných kovů s využitím v bioaplikacích a nanotechnologiích
issn	0022-2860
number of pages	10 (xsd:int)
http://localhost/t...ganizacniJednotka	15310

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