publication . Article . 2017

Energetics of Saddling versus Ruffling in Metalloporphyrins: Unusual Ruffled Dodecasubstituted Porphyrins

Jeanet Conradie; Abhik Ghosh;
Open Access English
  • Published: 01 Oct 2017 Journal: ACS Omega, volume 2, issue 10, pages 6,708-6,714 (issn: 2470-1343, Copyright policy)
  • Publisher: American Chemical Society
  • Country: Norway
Source at <a href=> </a>. Presented herein is a first major density functional theory (BP86/D3/STO-TZ2P) survey of the energetics of saddling versus ruffling for a wide range of dodecasubstituted metalloporphyrins with M = Ni, Cu, Zn, Pd, and Pt. For the majority of X<sub>8</sub>TPP (i.e., β-octasubstituted-meso-tetraphenylporphyrin), the calculations indicated a clear preference for the saddled conformation, consistent with a large body of experimental data. The preference for the saddled conformation relative to the ruffled conformation was found to vary from about ∼0.3–0.4 eV for M...
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free text keywords: VDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444, VDP::Mathematics and natural science: 400::Chemistry: 440::Theoretical chemistry, quantum chemistry: 444, Article, lcsh:Chemistry, lcsh:QD1-999, Crystallography, Density functional theory, Energetics, Chemistry, Stereochemistry
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