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Description
| - X-Ray structural parameters of acridin-9-yl isothiocyanate were confirmed and compared with those obtained by AM1, PM3, and ab initio calculations. For ab initio results, the angle C-9#N#C-10 is critical from the viewpoint of this comparison. Experimental structural parameters for representative isothiocyanates (acridin-9-yl isothiocyanate, 9-isothiocyanato-10-methylacridinium cation, HNCS, CH3NCS, vinyl isothiocyanate, PhNCS, 4-BrC6H4NCS) are in good agreement with those obtained by ab initio calculations if electron correlation effects were involved using the 6-31G and 6-311G basis set, respectively, with polarization functions on nitrogen atom.
- X-Ray structural parameters of acridin-9-yl isothiocyanate were confirmed and compared with those obtained by AM1, PM3, and ab initio calculations. For ab initio results, the angle C-9#N#C-10 is critical from the viewpoint of this comparison. Experimental structural parameters for representative isothiocyanates (acridin-9-yl isothiocyanate, 9-isothiocyanato-10-methylacridinium cation, HNCS, CH3NCS, vinyl isothiocyanate, PhNCS, 4-BrC6H4NCS) are in good agreement with those obtained by ab initio calculations if electron correlation effects were involved using the 6-31G and 6-311G basis set, respectively, with polarization functions on nitrogen atom. (en)
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Title
| - Acridin-9-yl Isothiocyanate: Comparison of Structural Paramaters from Quantum-Chemical Calculations with Corresponding X-Ray Data
- Acridin-9-yl Isothiocyanate: Comparison of Structural Paramaters from Quantum-Chemical Calculations with Corresponding X-Ray Data (en)
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skos:prefLabel
| - Acridin-9-yl Isothiocyanate: Comparison of Structural Paramaters from Quantum-Chemical Calculations with Corresponding X-Ray Data
- Acridin-9-yl Isothiocyanate: Comparison of Structural Paramaters from Quantum-Chemical Calculations with Corresponding X-Ray Data (en)
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skos:notation
| - RIV/60461373:22310/01:00003928!RIV/2004/MSM/223104/N
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http://linked.open.../vavai/riv/strany
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http://linked.open...avai/riv/aktivita
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http://linked.open...avai/riv/aktivity
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http://linked.open...iv/cisloPeriodika
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http://linked.open...vai/riv/dodaniDat
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http://linked.open...aciTvurceVysledku
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http://linked.open.../riv/druhVysledku
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http://linked.open...iv/duvernostUdaju
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http://linked.open...titaPredkladatele
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http://linked.open...dnocenehoVysledku
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http://linked.open...ai/riv/idVysledku
| - RIV/60461373:22310/01:00003928
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http://linked.open...riv/jazykVysledku
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http://linked.open.../riv/klicovaSlova
| - Isothiokyanáty; X-ray; ab initio výpočty; AM1; PM3; DFT; korelační energie (en)
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http://linked.open.../riv/klicoveSlovo
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http://linked.open...odStatuVydavatele
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http://linked.open...ontrolniKodProRIV
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http://linked.open...i/riv/nazevZdroje
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http://linked.open...in/vavai/riv/obor
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http://linked.open...ichTvurcuVysledku
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http://linked.open...cetTvurcuVysledku
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http://linked.open...ocetUcastnikuAkce
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http://linked.open...nichUcastnikuAkce
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http://linked.open...UplatneniVysledku
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http://linked.open...v/svazekPeriodika
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http://linked.open...iv/tvurceVysledku
| - Böhm, Stanislav
- Danihel, Ivan
- Bušová, Tatiana
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http://linked.open...n/vavai/riv/zamer
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issn
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number of pages
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http://localhost/t...ganizacniJednotka
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