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Propagator quantum chemical study of <italic>S</italic>-<italic>cis</italic>-(<italic>Z</italic>)-2-(2-formylethenyl)pyrrole: electronic structure and aspects of intramolecular hydrogen bond manifestation in ionization spectra.
- Source :
- Russian Chemical Bulletin; Dec2017, Vol. 66 Issue 12, p2241-2247, 7p
- Publication Year :
- 2017
-
Abstract
- For the purpose of investigation of the electronic structures of functionalized pyrroles with potential biological activity the electronic structures and ionization spectra of <italic>S</italic>-<italic>cis</italic>-(<italic>Z</italic>)-2-(2-formylethenyl)pyrrole (FP) were calculated by the propagator quantum chemical method. The calculations were performed using the third-order algebraic diagrammatic construction method (ADC(3)) for one-particle Green´s function (electronic propagator) and the 6-31G** basis set. Going from FP (possessing the intramolecular hydrogen bond H⋯O) to its conformation FPR (without H⋯O bonding), the O1s-ionization energy and the ionization energy of the σ-type lone electron pair orbital of the O atom decrease by ~0.2 eV, which is a consequence of stopping the electron density transfer from the O atom. A strong electron density transfer through the hydrogen bond from the O atom to the NH group occurs in the nitrogen core level ionization spectrum as evidenced by a lower N1s-ionization energy of FP (by ~0.7 eV ) compared to that of FPR. The valence shell ionization spectra of FP and FPR calculated using the ADC(3) method are characterized by a high density of the satellite states. The results obtained indicate that the electronic structures of the compounds of the considered class are characterized by pronounced effects of electron correlation. [ABSTRACT FROM AUTHOR]
- Subjects :
- PYRROLES
ELECTRONIC structure
HYDROGEN bonding
ELECTRON density
IONIZATION energy
Subjects
Details
- Language :
- English
- ISSN :
- 10665285
- Volume :
- 66
- Issue :
- 12
- Database :
- Complementary Index
- Journal :
- Russian Chemical Bulletin
- Publication Type :
- Academic Journal
- Accession number :
- 128505542
- Full Text :
- https://doi.org/10.1007/s11172-017-2008-0