Synthesis and rotational barrier of tungsten(II) porphyrin dimer, [W(TPP)]2 (TPP = Tetraphenylporphyrin)

Comparing Isoelectronic, Quadruple-Bonded Metalloporphyrin and Metallocorrole Dimers: Scalar-Relativistic DFT Calculations Predict a >1 eV Range for Ionization Potential and Electron Affinity

“…Dispersion-corrected, scalar-relativistic OLYP-D3 44 /ZORA 45 /STO-TZ2P calculations also yielded molecular geometries in excellent agreement with relevant crystallographic data. Thus, the optimized Mo–Mo (2.149 Å) and W–W (2.301) distances for {M[Por]} 2 (M = Mo, W) agree well with crystallographic distances of reported for {Mo[TPP]} 2 [2.239(1) Å] 46 and {W[TPP]} 2 [2.352(1) Å], 47 respectively. 48 Likewise, the optimized Re–Re distance (2.199 Å) is in excellent agreement with that observed [2.2364(6) Å] for Re[T p MePC]} 2 .…”

Comparing Isoelectronic, Quadruple-Bonded Metalloporphyrin and Metallocorrole Dimers: Scalar-Relativistic DFT Calculations Predict a >1 eV Range for Ionization Potential and Electron Affinity

“…Dispersion-corrected, scalar-relativistic OLYP-D3 44 /ZORA 45 /STO-TZ2P calculations also yielded molecular geometries in excellent agreement with relevant crystallographic data. Thus, the optimized Mo–Mo (2.149 Å) and W–W (2.301) distances for {M[Por]} 2 (M = Mo, W) agree well with crystallographic distances of reported for {Mo[TPP]} 2 [2.239(1) Å] 46 and {W[TPP]} 2 [2.352(1) Å], 47 respectively. 48 Likewise, the optimized Re–Re distance (2.199 Å) is in excellent agreement with that observed [2.2364(6) Å] for Re[T p MePC]} 2 .…”

Comparing Isoelectronic, Quadruple-Bonded Metalloporphyrin and Metallocorrole Dimers: Scalar-Relativistic DFT Calculations Predict a >1 eV Range for Ionization Potential and Electron Affinity

“…Dispersion-corrected, scalar-relativistic OLYP-D3 44 /ZORA 45 /STO-TZ2P calculations also yielded molecular geometries in excellent agreement with relevant crystallographic data. Thus, the optimized Mo–Mo (2.149 Å) and W–W (2.301) distances for {M[Por]} 2 (M = Mo, W) agree well with crystallographic distances of reported for {Mo[TPP]} 2 [2.239(1) Å] 46 and {W[TPP]} 2 [2.352(1) Å], 47 respectively. 48 Likewise, the optimized Re–Re distance (2.199 Å) is in excellent agreement with that observed [2.2364(6) Å] for Re[T p MePC]} 2 .…”

Comparing Isoelectronic, Quadruple-Bonded Metalloporphyrin and Metallocorrole Dimers: Scalar-Relativistic DFT Calculations Predict a >1 eV Range for Ionization Potential and Electron Affinity

“…Dispersion-corrected, scalar-relativistic OLYP-D3 44 /ZORA 45 /STO-TZ2P calculations also yielded molecular geometries in excellent agreement with relevant crystallographic data. Thus, the optimized Mo–Mo (2.149 Å) and W–W (2.301) distances for {M[Por]} 2 (M = Mo, W) agree well with crystallographic distances of reported for {Mo[TPP]} 2 [2.239(1) Å] 46 and {W[TPP]} 2 [2.352(1) Å], 47 respectively. 48 Likewise, the optimized Re–Re distance (2.199 Å) is in excellent agreement with that observed [2.2364(6) Å] for Re[T p MePC]} 2 .…”