DFT and TD-DFT investigation of IR and UV spectra of solvated molecules: Comparison of two SCRF continuum models

2007 ◽  
Vol 107 (3) ◽  
pp. 574-585 ◽  
Author(s):  
Julien Preat ◽  
Pierre-François Loos ◽  
Xavier Assfeld ◽  
Denis Jacquemin ◽  
Eric A. Perpète
Keyword(s):  
Uv Spectra ◽  
Continuum Models ◽  
Td Dft ◽  
Solvated Molecules ◽  
Ir And Uv Spectra

Syntheses, spectral properties and pesticide activity of O-ethyl-S-propyl-O-(1-alkyl, phenyl-5-chloro, alkoxy-6-oxo-1H-pyridazine-4-yl)esters of dithiophosphoric acid

1980 ◽  
Vol 45 (8) ◽  
pp. 2247-2253 ◽  
Author(s):  
Václav Konečný ◽  
Štefan Varkonda ◽  
Vojtech Kubala
Keyword(s):  
Spectral Properties ◽  
Uv Spectra ◽  
Dithiophosphoric Acid ◽  
Insecticide Activity ◽  
Ir And Uv Spectra

Syntheses of O-ethyl-S-propyl-O-(1-alkyl, phenyl-5-chloro, alkoxy-6-oxo-1H-pyridazine-4-yl) esters of dithiophosphoric acid are described. The compounds were investigated for their IR and UV spectra and for their contact and system activities as insecticides, acaricides, ovicides, fungicides and herbicides. Some of the compounds proved efficient acaricides; compound VIII also had an insecticide activity.

Thermal cyclocondensations of 3-N(4- and 5-benzimidazolyl and benztriazolyl)amino derivatives of 2-propenoic acid

1987 ◽  
Vol 52 (12) ◽  
pp. 2918-2925 ◽  
Author(s):  
Viktor Milata ◽  
Dušan Ilavský
Keyword(s):  
Uv Spectra ◽  
Propenoic Acid ◽  
Amino Derivatives ◽  
Derivatives Of ◽  
C Nmr ◽  
Ir And Uv Spectra

The cyclization of 3-N(4- and 5-benzimidazolyl and benztriazolyl)amino-2-cyano- and 2-ethoxycarbonyl-2-propenoate esters Ia, b-IVa, b under the conditions of the Gould-Jacobs reaction leads to angularly ring-fused substituted imidazo or triazolo[4,5-f] (V, VI) and [4,5-h] (VII, VIII) quinolines, respectively. The esters Vb-VIIIb have been transformed into the corresponding chloroderivatives Vc-VIIIc. 3-N(5-Benzimidazolyl and 5-benztriazolyl)amino-2-cyano-2-propenenitriles are cyclized in the presence of aluminium(III) chloride to give the aminoquinolines Vd, VId. The structure of the products has been characterized by their 1H, 13C NMR, IR, and UV spectra.

IR and UV spectra of complexes of N-vinylazoles with organohalostannanes

1973 ◽  
Vol 9 (12) ◽  
pp. 1517-1521
Author(s):  
N. N. Chipanina ◽  
N. I. Shergina ◽  
Yu. N. Ivlev ◽  
E. S. Domnina ◽  
D. D. Taryashinova ◽  
...  
Keyword(s):  
Uv Spectra ◽  
Ir And Uv Spectra

scholarly journals Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

2015 ◽  
Vol 11 (7) ◽  
pp. 3131-3144 ◽  
Author(s):  
Fang Liu ◽  
Nathan Luehr ◽  
Heather J. Kulik ◽  
Todd J. Martínez
Keyword(s):  
Quantum Chemistry ◽  
Continuum Models ◽  
Graphical Processing Units ◽  
Solvated Molecules ◽  
Graphical Processing ◽  
Polarizable Continuum

α-Trichloromethylsulfonyl-5-nitro-2-furaldehydes, a new type of SH-group uncouplers and intermediates in the synthesis of 5-nitro-2-furylarylnitrilimines

1985 ◽  
Vol 50 (2) ◽  
pp. 357-364 ◽  
Author(s):  
Adolf Jurášek ◽  
Jaroslav Kováč ◽  
Radoslav Palovčík ◽  
Ľuboš Mazag
Keyword(s):  
Uv Spectra ◽  
Sh Group ◽  
New Type ◽  
Nmr Methods ◽  
C Nmr ◽  
Stimulation Of ◽  
Ir And Uv Spectra

Trichloromethylsulfonyl-5-nitro-2-furaldehyde 4-X-phenylhydrazones I (X = H, CH3, Cl, CN, NO2, COOC2H5) were obtained by reacting 4-X-phenyldiazonium salts with 5-nitrofurfuryltrichloromethyl sulfone. These compounds react with diazomethane and trimethylamine to give the corresponding N-methylated derivatives and nitrilimines, respectively, the latter under elimination of trichlorosulfinic acid. The hydrazone-diaziridine tautomerism was studied by 1H, 15N, and 13C NMR methods; also the IR and UV spectra of the compounds synthesized are discussed. All hydrazones showed a very strong effect on the stimulation of mitochondria respiration and constitute a new type of SH-group uncouplers acting already in a 10-8 mol l-1 concentration.

IR and UV Spectra of the Matrix-Isolated Peroxy Radicals CF3OO, trans-FC(O)OO, and cis-FC(O)OO

2000 ◽  
Vol 6 (19) ◽  
pp. 3645-3653 ◽  
Author(s):  
Stefan Sander ◽  
Holger Pernice ◽  
Helge Willner
Keyword(s):  
Uv Spectra ◽  
Peroxy Radicals ◽  
The Matrix ◽  
Ir And Uv Spectra

Conformers of Saturated Chains: Matrix Isolation, Structure, IR and UV Spectra of n -Si4 Me10

1996 ◽  
Vol 2 (5) ◽  
pp. 529-538 ◽  
Author(s):  
Bo Albinsson ◽  
Hiroyuki Teramae ◽  
John W. Downing ◽  
Josef Michl
Keyword(s):  
Matrix Isolation ◽  
Uv Spectra ◽  
Ir And Uv Spectra

IR and UV spectra of enamino ketones of the 8-azasteroid series

1980 ◽  
Vol 33 (3) ◽  
pp. 956-960
Author(s):  
N. I. Garbuz ◽  
V. Z. Kurbako ◽  
F. A. Lakhvich ◽  
L. G. Lis
Keyword(s):  
Uv Spectra ◽  
Enamino Ketones ◽  
Ir And Uv Spectra

The synthesis, spectral properties and pesticidal activity of O-(1-benzyl, cyclohexyl, methyl-5-ethoxy, methoxy, methylthio-6-oxo-1H-pyridazin-4-yl) esters of phosphoric, thiophosphoric and thiophosphonic acids

1979 ◽  
Vol 44 (6) ◽  
pp. 1761-1771 ◽  
Author(s):  
Václav Konečný ◽  
Štefan Varkonda
Keyword(s):  
High Activity ◽  
Spectral Properties ◽  
Uv Spectra ◽  
Ovicidal Activity ◽  
Cyclohexyl Methyl ◽  
Ir And Uv Spectra

The synthesis of O-(5-ethoxy-1-methyl-6-oxo-1H-pyridazin-4-yl), O-(5-methoxy-1-benzyl-6-oxo-1H-pyridazin-4-yl), O-(5-methylthio-1-methyl-6-oxo-1H-pyridazin-4-yl) and O-(5-methoxy-1-cyclohexyl-6-oxo-1H-pyridazin-4-yl) esters of phosphoric, thiophosphoric and thiophosphonic acids is described. The IR and UV spectra of the synthetized compounds were measured and interpreted and their contact and systemic insecticidal, acaricidal and ovicidal activity was determined. Several of the compounds tested displayed high activity.

scholarly journals Synthesis and Characterization of 1,10-phenanthroline-mono-N-oxides

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3632
Author(s):  
Ferenc Najóczki ◽  
Mária Szabó ◽  
Norbert Lihi ◽  
Antal Udvardy ◽  
István Fábián
Keyword(s):  
Uv Spectra ◽  
Electronic Effects ◽  
High Quality ◽  
Acidic Aqueous Solution ◽  
Heteroaromatic Compounds ◽  
Clear Cut ◽  
Straightforward Method ◽  
Td Dft ◽  
Derivatives Of

N-oxides of N-heteroaromatic compounds find widespread applications in various fields of chemistry. Although the strictly planar aromatic structure of 1,10-phenanthroline (phen) is expected to induce unique features of the corresponding N-oxides, so far the potential of these compounds has not been explored. In fact, appropriate procedure has not been reported for synthesizing these derivatives of phen. Now, we provide a straightforward method for the synthesis of a series of mono-N-oxides of 1,10-phenanthrolines. The parent compounds were oxidized by a green oxidant, peroxomonosulfate ion in acidic aqueous solution. The products were obtained in high quality and at good to excellent yields. A systematic study reveals a clear-cut correlation between the basicity of the compounds and the electronic effects of the substituents on the aromatic ring. The UV spectra of these compounds were predicted by DFT calculations at the TD-DFT/TPSSh/ def2-TZVP level of theory.

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