Calculation of the in-plane vibrations of the porphin molecule and interpretation of its electronic-vibrational spectrum

L. L. Gladkov; A. T. Gradyushko; V. V. Sivchik; K. N. Solov'ev

doi:10.1007/bf00605162

Calculation of the in-plane vibrations of the porphin molecule and interpretation of its electronic-vibrational spectrum

Journal of Applied Spectroscopy ◽

10.1007/bf00605162 ◽

1976 ◽

Vol 25 (1) ◽

pp. 872-876 ◽

Cited By ~ 1

Author(s):

L. L. Gladkov ◽

A. T. Gradyushko ◽

V. V. Sivchik ◽

K. N. Solov'ev

Keyword(s):

Vibrational Spectrum ◽

Porphin Molecule

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Vibrational spectrum of diiodoacétylène

Journal de Chimie Physique ◽

10.1051/jcp/1949460108 ◽

1949 ◽

Vol 46 ◽

pp. 108-114 ◽

Cited By ~ 5

Author(s):

Forrest F. Cleveland ◽

Arnold G. Meister

Keyword(s):

Vibrational Spectrum

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The vibrational spectrum of diamond

Journal de Chimie Physique ◽

10.1051/jcp/1949460009 ◽

1949 ◽

Vol 46 ◽

pp. 9-15 ◽

Cited By ~ 17

Author(s):

D. E. Blackwell ◽

G. B. B. M. Sutherland

Keyword(s):

Vibrational Spectrum

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Quantum chemical prediction of 2H-pyran vibration spectrum

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19900010 ◽

1990 ◽

Vol 55 (1) ◽

pp. 10-20 ◽

Cited By ~ 7

Author(s):

Stanislav Böhm ◽

Josef Kuthan

Keyword(s):

Vibrational Spectrum ◽

Ab Initio ◽

Quantum Chemical ◽

Vibration Spectrum ◽

Equilibrium Geometry ◽

Heterocyclic Molecule ◽

Vibrational Transitions ◽

Correlation Corrections

Ab initio MO optimalization of the 2H-pyran molecule leads to a defined equilibrium geometry of this so far not identified heterocyclic molecule and to a physical justification of its existence. More advanced nonempirical wavefunctions and temperature corrections indicate that heterocyclic molecule I is energetically less stable than non-cyclic isomers II and III. Wavenumbers of fundamental vibrational transitions of heterocycle I and also known (2E)-2,4-pentadienal (IIIb were calculated using 3-21 G wavefunctions. The vibrational spectrum of compound I is predicted on the basis of correlation corrections.

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