Novel carbon suboxides and subsulpffldes (C5O2, C5S2, C4O2 and C2S2: assignment of UV and IR spectra by quantum chemical calculations

1991 ◽  
Vol 232 ◽  
pp. 147-154 ◽  
Author(s):  
Rudolf Janoschek
Keyword(s):  
Ir Spectra ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Uv And Ir Spectra

Dihydronaphthalenone Carboxylates - Spectral Characteristics and Structure

1997 ◽  
Vol 52 (5) ◽  
pp. 457-461 ◽  
Author(s):  
Sn. Bakalova ◽  
A. Georgieva ◽  
P. Nikolov ◽  
E. Stanoeva
Keyword(s):  
Ir Spectra ◽  
Quantum Chemical Calculations ◽  
Electronic Spectra ◽  
Quantum Chemical ◽  
Substituent Effect ◽  
Methyl Esters ◽  
Spectral Characteristics ◽  
Absorption Bands ◽  
Tautomeric Forms ◽  
Luminescence Characteristics

Abstract The absorption and luminescence characteristics of a group of newly synthesized methyl esters of 2-alkyl (p-substituted-aryl) -aminomethylene-3,4-dihydro-1(2 H)-naphthalenone-4-carboxylic acids have been investigated. The studied compounds may exist in three tautomeric forms. On the basis of comparison of their electronic spectra to those of similar substances, the observed substituent effect on the position of the UV-VIS absorption bands, the IR spectra and the results of PPP-SCF-CI quantum-chemical calculations it is concluded that the keto tautomer predominates in solution.

(Ph4P)2 [Be2F6]×2CH3CN: Synthesis, IR Spectra, Crystal Structure, and Quantum Chemical Calculations.

ChemInform ◽  
2007 ◽  
Vol 38 (35) ◽  
Author(s):  
Ralf Tonner ◽  
Gernot Frenking ◽  
Bernhard Neumueller ◽  
Kurt Dehnicke
Keyword(s):  
Crystal Structure ◽  
Ir Spectra ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical

Acetylene associates (C2H2)n (n=2–4). IR-spectra in argon matrixes and quantum-chemical calculations

2013 ◽  
Vol 1049 ◽  
pp. 392-399 ◽  
Author(s):  
A.V. Golovkin ◽  
D.I. Davlyatshin ◽  
A.L. Serebrennikova ◽  
L.V. Serebrennikov
Keyword(s):  
Ir Spectra ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical

scholarly journals VIBRATIONAL SPECTRA OF 3-AMINOPHTHALONITRILE

2018 ◽  
Vol 59 (4) ◽  
pp. 28
Author(s):  
Denis S. Saveliev ◽  
Mikhail K. Islyaikin ◽  
Georgiy V. Girichev
Keyword(s):  
Ir Spectra ◽  
Quantum Chemical Calculations ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Vibration Spectrum ◽  
Solid Phase ◽  
Low Frequency ◽  
Frequency Range ◽  
Chemical Methods ◽  
Quantum Chemical Methods

The IR spectra of 3-aminophthalonitrile (3-AFN) were obtained for solid phase. The experimental spectra were assigned using quantum chemical calculations of different level. Comparison of experimental and calculated spectra shows a significant ambiguity of different quantum chemical methods for predicting vibration spectrum in low-frequency range and peculiarities of 3-AFN molecule structure.

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