Molecular Structure of Nickel Octamethylporphyrin—Rare Experimental Evidence of a Ruffling Effect in Gas Phase
The structure of a free nickel (II) octamethylporphyrin (NiOMP) molecule was determined for the first time through a combined gas-phase electron diffraction (GED) and mass spectrometry (MS) experiment, as well as through quantum chemical (QC) calculations. Density functional theory (DFT) calculation...
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2021-12-01
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| author | Alexander E. Pogonin Arseniy A. Otlyotov Yury Minenkov Alexander S. Semeikin Yuriy A. Zhabanov Sergey A. Shlykov Georgiy V. Girichev |
| author_facet | Alexander E. Pogonin Arseniy A. Otlyotov Yury Minenkov Alexander S. Semeikin Yuriy A. Zhabanov Sergey A. Shlykov Georgiy V. Girichev |
| author_sort | Alexander E. Pogonin |
| collection | DOAJ |
| description | The structure of a free nickel (II) octamethylporphyrin (NiOMP) molecule was determined for the first time through a combined gas-phase electron diffraction (GED) and mass spectrometry (MS) experiment, as well as through quantum chemical (QC) calculations. Density functional theory (DFT) calculations do not provide an unambiguous answer about the planarity or non-planar distortion of the NiOMP skeleton. The GED refinement in such cases is non-trivial. Several approaches to the inverse problem solution were used. The obtained results allow us to argue that the ruffling effect is manifested in the NiOMP molecule. The minimal critical distance between the central atom of the metal and nitrogen atoms of the coordination cavity that provokes ruffling distortion in metal porphyrins is about 1.96 Å. |
| first_indexed | 2024-03-10T03:38:26Z |
| format | Article |
| id | doaj.art-377970554cab42c0a11979be53a4549a |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-10T03:38:26Z |
| publishDate | 2021-12-01 |
| publisher | MDPI AG |
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| series | International Journal of Molecular Sciences |
| spelling | doaj.art-377970554cab42c0a11979be53a4549a2023-11-23T11:38:13ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672021-12-0123132010.3390/ijms23010320Molecular Structure of Nickel Octamethylporphyrin—Rare Experimental Evidence of a Ruffling Effect in Gas PhaseAlexander E. Pogonin0Arseniy A. Otlyotov1Yury Minenkov2Alexander S. Semeikin3Yuriy A. Zhabanov4Sergey A. Shlykov5Georgiy V. Girichev6Department of Nanomaterials and Ceramic Technology, Ivanovo State University of Chemistry and Technology, Sheremetevsky Avenue 7, 153000 Ivanovo, RussiaDepartment of Physics, Ivanovo State University of Chemistry and Technology, Sheremetevsky Avenue 7, 153000 Ivanovo, RussiaN.N. Semenov Institute of Chemical Physics of Russian Academy of Sciences, Kosygina Street 4, 119991 Moscow, RussiaDepartment of Organic Chemistry, Ivanovo State University of Chemistry and Technology, Sheremetevsky Avenue 7, 153000 Ivanovo, RussiaDepartment of Physics, Ivanovo State University of Chemistry and Technology, Sheremetevsky Avenue 7, 153000 Ivanovo, RussiaDepartment of Physical and Colloidal Chemistry, Ivanovo State University of Chemistry and Technology, Sheremetevsky Avenue 7, 153000 Ivanovo, RussiaDepartment of Physics, Ivanovo State University of Chemistry and Technology, Sheremetevsky Avenue 7, 153000 Ivanovo, RussiaThe structure of a free nickel (II) octamethylporphyrin (NiOMP) molecule was determined for the first time through a combined gas-phase electron diffraction (GED) and mass spectrometry (MS) experiment, as well as through quantum chemical (QC) calculations. Density functional theory (DFT) calculations do not provide an unambiguous answer about the planarity or non-planar distortion of the NiOMP skeleton. The GED refinement in such cases is non-trivial. Several approaches to the inverse problem solution were used. The obtained results allow us to argue that the ruffling effect is manifested in the NiOMP molecule. The minimal critical distance between the central atom of the metal and nitrogen atoms of the coordination cavity that provokes ruffling distortion in metal porphyrins is about 1.96 Å.https://www.mdpi.com/1422-0067/23/1/320molecular structureruffling distortionporphyrinquantum chemistrynickelelectron diffraction |
| spellingShingle | Alexander E. Pogonin Arseniy A. Otlyotov Yury Minenkov Alexander S. Semeikin Yuriy A. Zhabanov Sergey A. Shlykov Georgiy V. Girichev Molecular Structure of Nickel Octamethylporphyrin—Rare Experimental Evidence of a Ruffling Effect in Gas Phase International Journal of Molecular Sciences molecular structure ruffling distortion porphyrin quantum chemistry nickel electron diffraction |
| title | Molecular Structure of Nickel Octamethylporphyrin—Rare Experimental Evidence of a Ruffling Effect in Gas Phase |
| title_full | Molecular Structure of Nickel Octamethylporphyrin—Rare Experimental Evidence of a Ruffling Effect in Gas Phase |
| title_fullStr | Molecular Structure of Nickel Octamethylporphyrin—Rare Experimental Evidence of a Ruffling Effect in Gas Phase |
| title_full_unstemmed | Molecular Structure of Nickel Octamethylporphyrin—Rare Experimental Evidence of a Ruffling Effect in Gas Phase |
| title_short | Molecular Structure of Nickel Octamethylporphyrin—Rare Experimental Evidence of a Ruffling Effect in Gas Phase |
| title_sort | molecular structure of nickel octamethylporphyrin rare experimental evidence of a ruffling effect in gas phase |
| topic | molecular structure ruffling distortion porphyrin quantum chemistry nickel electron diffraction |
| url | https://www.mdpi.com/1422-0067/23/1/320 |
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