Consistent porphyrin force field.  1.  Normal-mode analysis for nickel porphine and nickel tetraphenylporphine from resonance Raman and infrared spectra and isotope shifts

Li, Xiao Yuan; Czernuszewicz, Roman S.; Kincaid, James R.; Su, Yuhlong Oliver; Spiro, Thomas G.

doi:10.1021/j100364a007

Cited by 340 publications

(371 citation statements)

References 1 publication

Supporting

Mentioning

333

Contrasting

Order By: Relevance

“…As such, it is Raman allowed, but due to its out-of-plane coordinates, it is only poorly enhanced with -* excitation (27). The low RR intensities of ␥ 21 in the H19A and H19M spectra of Fig.…”

mentioning

confidence: 92%

“…Finally, in D 4h iron porphyrinates, 51 is an E u mode and, therefore, Raman forbidden (26,27). However, it is activated by the symmetry-lowering porphyrin distortions in the HCCS⅐ heme⅐cyt c WT and C15S complexes, giving rise to RR bands at 306 and 300 cm Ϫ1 , respectively (Fig.…”

mentioning

confidence: 98%

“…In the B-excited RR spectrum of a D 4h iron porphyrinate, this region contains a single strongly enhanced band near 345 cm Ϫ1 corresponding to the totally symmetric Fe-N stretching mode, 8 (26,27,32). The non-totally symmetric Fe-N stretches are designated as 50 and, because of their noncentrosymmetric E u sym- metry, they are Raman forbidden.…”

mentioning

confidence: 99%

See 2 more Smart Citations

Mechanisms of Mitochondrial Holocytochrome c Synthase and the Key Roles Played by Cysteines and Histidine of the Heme Attachment Site, Cys-XX-Cys-His

Babbitt

Francisco

Mendez

et al. 2014

Journal of Biological Chemistry

View full text Add to dashboard Cite

mentioning

confidence: 92%

mentioning

confidence: 98%

See 1 more Smart Citation

Mechanisms of Mitochondrial Holocytochrome c Synthase and the Key Roles Played by Cysteines and Histidine of the Heme Attachment Site, Cys-XX-Cys-His

Babbitt

Francisco

Mendez

et al. 2014

Journal of Biological Chemistry

View full text Add to dashboard Cite

“…Previous work utilising transient RR (TR 2 ) to probe the lowest excited state of ZnTPP confirmed that the electronic excitations were limited to the porphyrin core, and did not extend out onto the aromatic substituents. 24 Although there has been an extensive amount of research involving RR spectroscopy of metalloporphyrins, [25][26][27][28][29] few data exist for porphyrins with b substituents. 11,30 These preliminary results reveal that for simple b substituents the ordering of the FMOs does not change upon substitution and differences in vibrational spectra can be explained largely by symmetry breaking and the inclusion of substituent specific modes.…”

mentioning

confidence: 99%

A spectroscopic and DFT study of thiophene-substituted metalloporphyrins as dye-sensitized solar cell dyes

Lind

Gordon

Gambhir

et al. 2009

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

Officer, D. L. (2009). A spectroscopic and DFT study of thiophene-substituted metalloporphyrins as dye-sensitized solar cell dyes. Physical Chemistry Chemical Physics, 11 (27),[5598][5599][5600][5601][5602][5603][5604][5605][5606][5607] A spectroscopic and DFT study of thiophene-substituted metalloporphyrins as dye-sensitized solar cell dyes Abstract A combination of density functional theory calculations, electronic absorption and resonance Raman spectroscopy has been applied to a series of beta-substituted zinc porphyrins to elucidate how the substituent affects the electronic structure of the metalloporphyrin and assign the nature of electronic transitions in the visible region. The use of conjugated beta substituents invokes a large perturbation to both the nature and energy of the frontier molecular orbitals and results in the generation of additional molecular orbitals from the parent metalloporphyrin species. A complicated electronic absorption spectra is observed which can be rationalised by an extension of Goutermans' four-orbital model. The excitations involved in the visible transitions have been determined using resonance Raman spectroscopy. This has revealed that the B band retains much of its original nature and is centred largely on the porphyrin core. Additional electronic transitions invoke population of orbitals localised on the substituent chain. The nature of the electronic transitions depends heavily on the type of b substituent. The results of this investigation question some previously held beliefs for the rational design of metalloporphyrins for dye-sensitized solar cell applications. A combination of density functional theory calculations, electronic absorption and resonance Raman spectroscopy has been applied to a series of b-substituted zinc porphyrins to elucidate how the substituent affects the electronic structure of the metalloporphyrin and assign the nature of electronic transitions in the visible region. The use of conjugated b substituents invokes a large perturbation to both the nature and energy of the frontier molecular orbitals and results in the generation of additional molecular orbitals from the parent metalloporphyrin species. A complicated electronic absorption spectra is observed which can be rationalised by an extension of Goutermans' four-orbital model. The excitations involved in the visible transitions have been determined using resonance Raman spectroscopy. This has revealed that the B band retains much of its original nature and is centred largely on the porphyrin core. Additional electronic transitions invoke population of orbitals localised on the substituent chain. The nature of the electronic transitions depends heavily on the type of b substituent. The results of this investigation question some previously held beliefs for the rational design of metalloporphyrins for dye-sensitized solar cell applications.

show abstract

“…The vibrational mode at 392 cm −1 can be assigned to the ν 8 mode which is mainly contributed by porphyrin ring breathing motion (ν (Zn-Por)) without peripheral phenyl vibrations. 28,29 This band is always strongly activated by the B-band excitation in the RR spectrum due to the π-π* transition of porphyrin macrocycle. 10,[16][17][18][19][20] Since these two normal modes involve relatively large vibrational motions of porphyrin ring, their intensities would be strong due to a large change in polarizability.…”

Section: -10mentioning

confidence: 99%

Femtosecond Coherent Spectroscopic Study of Zn(II)porphyrin Using Chirped Ultrashort Pulses

2003

Bulletin of the Korean Chemical Society

View full text Add to dashboard Cite

We have investigated femtosecond coherent vibrational motions of Zn(II)-5,15-diphenylporphyrin in toluene using chirp-controlled ultrashort pulses. The oscillatory features superimposed on the temporal profiles of the pump-probe transient absorption signal are affected by the chirping and energy of excitation pulses. Using chirp-and excitation energy-controlled femtosecond pulses, we are able to obtain information on the structural changes between the electronic ground and excited states based on a comparative analysis of the Fouriertransformed frequency-domain spectra retrieved from the oscillatory components with the ground state resonance Raman spectra and normal mode calculations.

show abstract

Consistent porphyrin force field. 1. Normal-mode analysis for nickel porphine and nickel tetraphenylporphine from resonance Raman and infrared spectra and isotope shifts

Cited by 340 publications

References 1 publication

Mechanisms of Mitochondrial Holocytochrome c Synthase and the Key Roles Played by Cysteines and Histidine of the Heme Attachment Site, Cys-XX-Cys-His

Mechanisms of Mitochondrial Holocytochrome c Synthase and the Key Roles Played by Cysteines and Histidine of the Heme Attachment Site, Cys-XX-Cys-His

A spectroscopic and DFT study of thiophene-substituted metalloporphyrins as dye-sensitized solar cell dyes

Femtosecond Coherent Spectroscopic Study of Zn(II)porphyrin Using Chirped Ultrashort Pulses

Contact Info

Product

Resources

About