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The LIF Excitation Spectrum of Jet-Cooled 2,6-Dicyano-3, 5-Dimethylaniline (1999)

Kolek, P. ; Gajdek, P. ; Motylewski, T. ; [et al.]

Springer

Journal of fluorescence 9 (1999), S. 123-132

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ISSN: 1573-4994

Keywords: LIF excitation spectrum ; supersonic jet ; ab initio geometries ; Dushinsky effect ; intramolecular hydrogen bonding

Source: Springer Online Journal Archives 1860-2000

Topics: Physics

Notes: Abstract The laser-induced fluorescence (LIF) excitation spectrum of jet-cooled 2, 6-dicyano-3,5-dimethylaniline (DCDMA) has been measured in the spectral range of 29,750–32,250cm−1. The band origin at 29,860.8 cm−1 and as many as 250 vibrational bands have been identified in the excitation spectrum. The analysis of the excitation spectrum of DCDMA gives more than 28 vibrational modes involving aromatic ring oscillations and oscillations related to the substituent groups. DCDMA is nonplanar in the ground state, with the NH2 plane at about 9° with respect to the molecular plane (RHF/6-31G*). The singlet excited molecule is planar (CIS/6-31G*). Both CIS/6-31G* and CASPT2 calculations predict that the lowest excited state of DCDMA involves a dominant HOMO-LUMO excited configuration. The characteristic feature of the excitation spectrum of DCDMA is the presence of progressions in the low-frequency mode, 112 cm−1. The calculations suggest that this mode and some other active modes involve motions of the amino group and strongly interacting adjacent cyano substituents.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1023/A:1020576816563

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Untersuchungen über die Kinetik und den Mechanismus der Bindung von Schwefeldioxid und Stickoxiden durch gasförmiges AmmoniakReferat vorgetragen während des Internationalen Symposiums des RGW „Über Verfahren zur Abscheidung von Schwefeldioxid aus Abgasen“, Halle 1973. (1974)

Haber, J. ; Pawlikowska-Czubak, J. ; Pomianowski, A. ; [et al.]

Weinheim : Wiley-Blackwell

Zeitschrift für anorganische Chemie 404 (1974), S. 284-294

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ISSN: 0044-2313

Keywords: Chemistry ; Inorganic Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Description / Table of Contents: Studies on Kinetics and Mechanism of the Reaction of Sulphur Dioxide and Nitrogen Oxides with Gaseous AmmoniaIt was found that depending on the partial pressure of SO2, H2O, and NH3 different solid products were formed. Formation of the product containing the smallest amount of the substrate of the lowest partial pressure is favoured.The measured stability limits of the solid products confirmed the former thermodynamic calculations. The conditions for effective binding of NOx with ammonia were established.

Notes: Es wurde festgestellt, daß in Abhängigkeit von den Partialdrucken von SO2, H2O und NH3 in der Gasphase verschiedene feste Produkte gebildet werden. Bevorzugt ist dabei Bildung des Produktes, das möglichst kleine Mengen der im Unterschuß vorhandenen Substanz enthält.Die experimentell ermittelten Grenzwerte der Stabilität fester Substanzen bestätigten die Ergebnisse früher durchgeführter thermodynamischer Berechnungen. Bedingungen, unter welchen die Stickoxide vom Ammoniak am effektivsten gebunden werden, wurden bestimmt.

Additional Material: 8 Ill.