Steric bulkiness of pyrrole substituents and the out-of-plane deformations of porphyrins: nickel(II) octaisopropylporphyrin and its meso-nitro derivative Article

Haddad, Raid, Lu, Yi, Quirke, J Martin E et al. (2011). Steric bulkiness of pyrrole substituents and the out-of-plane deformations of porphyrins: nickel(II) octaisopropylporphyrin and its meso-nitro derivative . JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 15(7-8), 727-741. 10.1142/S1088424611003707

cited authors

  • Haddad, Raid; Lu, Yi; Quirke, J Martin E; Berget, Patrick; Sun, Lisong; Fettinger, James C; Leung, Kevin; Qiu, Yan; Schore, Neil E; van Swol, Frank; Medforth, Craig J; Shelnutt, John A

sustainable development goals

authors

publication date

  • July 1, 2011

webpage

published in

keywords

  • CONFORMATION
  • Chemistry
  • Chemistry, Multidisciplinary
  • INITIO MOLECULAR-DYNAMICS
  • METAL DEPENDENCE
  • NONPLANAR HEME DISTORTIONS
  • OCTAETHYLPORPHYRIN
  • PROTEIN
  • Physical Sciences
  • RESONANCE RAMAN-SPECTROSCOPY
  • SOLID-STATE
  • STRUCTURAL HETEROGENEITY
  • Science & Technology
  • TOTAL-ENERGY CALCULATIONS
  • X-ray crystallography
  • conformational heterogeneity
  • conformer
  • crystal structure
  • density functional theory
  • isopropyl
  • molecular mechanics
  • molecular simulations
  • nitro
  • non-planar
  • porphyrin
  • resonance Raman
  • steric crowding

Digital Object Identifier (DOI)

publisher

  • WORLD SCIENTIFIC PUBL CO PTE LTD

start page

  • 727

end page

  • 741

volume

  • 15

issue

  • 7-8