Modeling the solvation shell of complexes in solution for quantum chemical calculations of electronic spectra

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.

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Quantum-chemical calculations and interpretation of the electronic spectra of porphyrin dimers

Journal of Applied Spectroscopy ◽

10.1007/bf00665307 ◽

1985 ◽

Vol 43 (6) ◽

pp. 1356-1362

Author(s):

V. A. Kuz'mitskii

Keyword(s):

Quantum Chemical Calculations ◽

Electronic Spectra ◽

Quantum Chemical ◽

Porphyrin Dimers

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Interpretation of the electronic spectra of phthalocyanines with transition metals from quantum-chemical calculations by the density functional method

Optics and Spectroscopy ◽

10.1134/s0030400x0612006x ◽

2006 ◽

Vol 101 (6) ◽

pp. 853-861 ◽

Cited By ~ 8

Author(s):

V. G. Maslov

Keyword(s):

Transition Metals ◽

Quantum Chemical Calculations ◽

Electronic Spectra ◽

Quantum Chemical ◽

Density Functional ◽

Density Functional Method ◽

Functional Method

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Quantum-Chemical Calculations of the Geometric Structures and Electronic Spectra of Phthalocyanines MgPc and H2Pc and Their β-Octaphenyl Derivatives

Journal of Applied Spectroscopy ◽

10.1007/s10812-018-0725-2 ◽

2018 ◽

Vol 85 (5) ◽

pp. 829-839

Author(s):

V. A. Kuzmitsky ◽

D. I. Volkovich ◽

L. L. Gladkov ◽

K. N. Solovyov

Keyword(s):

Quantum Chemical Calculations ◽

Electronic Spectra ◽

Quantum Chemical ◽

Geometric Structures

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Interpretation of the electronic spectra of Fe and Co porphyrins based on quantum-chemical calculations by the density functional method

Optics and Spectroscopy ◽

10.1134/s0030400x08080018 ◽

2008 ◽

Vol 105 (2) ◽

pp. 163-170 ◽

Cited By ~ 1

Author(s):

V. G. Maslov

Keyword(s):

Quantum Chemical Calculations ◽

Electronic Spectra ◽

Quantum Chemical ◽

Density Functional ◽

Density Functional Method ◽

Functional Method

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Quantitative prediction of absorption maxima in the electronic spectra of unsaturated compounds: Extrapolation from fragments to molecules in quantum chemical calculations

Journal of Structural Chemistry ◽

10.1007/bf02439068 ◽

1996 ◽

Vol 37 (6) ◽

pp. 863-867

Author(s):

A. N. Pankratov ◽

S. L. Shmakov ◽

A. E. Shchavlev

Keyword(s):

Quantum Chemical Calculations ◽

Electronic Spectra ◽

Quantum Chemical ◽

Quantitative Prediction ◽

Unsaturated Compounds

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Quantum-chemical calculations and interpretations of electronic spectra of phthalocyanines of transition metals and of their ionic forms

Theoretical and Experimental Chemistry ◽

10.1007/bf00536424 ◽

1991 ◽

Vol 26 (6) ◽

pp. 611-617

Author(s):

V. G. Maslov

Keyword(s):

Transition Metals ◽

Quantum Chemical Calculations ◽

Electronic Spectra ◽

Quantum Chemical ◽

Ionic Forms

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Electronic Spectra and Photochemical Properties of Acetyldihydroquinolinones

Zeitschrift für Naturforschung B ◽

10.1515/znb-1992-1222 ◽

1992 ◽

Vol 47 (12) ◽

pp. 1775-1778 ◽

Cited By ~ 3

Author(s):

Snezhana Bakalova ◽

Ivanka Kavrakova

Keyword(s):

Quantum Chemical Calculations ◽

Uv Irradiation ◽

Electronic Spectra ◽

Quantum Chemical ◽

Polyphosphoric Acid ◽

Acyl Migration ◽

Electronic Transitions ◽

Radical Mechanism ◽

Photochemical Rearrangement ◽

Photochemical Properties

The absorption and luminescence properties of 6-acetyl-2,3-dihydro-4(1H)-quinolinone are described and compared to those of the parent 2,3-dihydro-4(1H)-quinolinone. The character of the electronic transitions is determined by PPP quantum chemical calculations.An N-acyl migration leading to the formation of 6-acetyl-2,3-dihydro-4(1H)-quinolinone takes place upon UV irradiation or heating with polyphosphoric acid of 1-acetyl-2,3-dihydro-4-(1H)-quinolinone. A radical mechanism of the photochemical rearrangement is proposed.

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