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Application of an efficient multireference approach to free-base porphin and metalloporphyrins: Ground, excited, and positive ion states
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10.1063/1.3627153
/content/aip/journal/jcp/135/8/10.1063/1.3627153
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/8/10.1063/1.3627153

Figures

Image of FIG. 1.
FIG. 1.

Structures and atom labelling of the porphyrin ring. The molecule is placed on the xy-plane with the pyrrolic hydrogens along the x-axis. This is the same orientation used in previous theoretical studies.

Image of FIG. 2.
FIG. 2.

The HOMO and LUMO of (a) free base, (b) the base to accommodate Mg II, and (c) the base to accommodate Zn II.

Tables

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Table I.

Comparison of the IVO-CASCI/6-31G** geometries for the ground X 1Σ g state of free-base porphin, Mg-Porphyrin and Zn-Porphyrin with DFT(B3LYP)/6-31G** calculations and with experiment. Bond lengths and bond angles are given in Å and degrees, respectively. The IVO-CASCI calculations are performed with a CAS(16/12).

Generic image for table
Table II.

Calculated geometries for the ground X 1Σ g state of free-base porphin using various ab initio methods with the 6-31G basis set. Bond lengths are given in Å.

Generic image for table
Table III.

The Mulliken charges of atoms in the ground state of metalloporphyrins. See Fig. 1 for the labelling of the atoms.

Generic image for table
Table IV.

Optimized geometries of the excited 13 B 3u and 13 B 2u states and X 1A g → 13B2u/3u 0-0 transition energies (ΔE) of free-base porphin, Mg-porphyrin, and Zn-porphyrin from IVO-CASCI/6-31G** calculations using a CAS(16/12). Bond lengths, bond angles, and the 0-0 transition energies (without ZPVE correction) are in Å, degrees, and eV, respectively. The 3 B 3u and 3 B 2u states are degenerate in Mg-porphyrin and Zn-porphyrin.

Generic image for table
Table V.

Excitation energies (in eV) of free-base porphin calculated by IVO-MRMP and other correlated ab initio methods.

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Table VI.

Excitation energies (in eV) of metalloporphyrins calculated by IVO-MRMP and other correlated ab initio methods.

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Table VII.

Optimized geometries for the singly ionized 12 B 1u state of free-base porphin, Mg-porphyrin, and Zn-porphyrin from IVO-CASCI/6-31G** calculations using a CAS(16/12). Bond lengths and energies are given in Å and eV, respectively. DFT(B3LYP) geometries are in parentheses.

Generic image for table
Table VIII.

Optimized geometries for the positive ion 12 A u state of free-base porphin, Mg-Porphyrin, and Zn-porphyrin from IVO-CASCI/6-31G** calculations using a CAS(16/12). Bond lengths and energies are given in Å and eV, respectively. DFT(B3LYP) geometries are in parentheses.

Generic image for table
Table IX.

Comparison of IVO-CASCI and IVO-MRMP estimates for vertical ionization energies (in eV) of free-base porphyrin, Mg-porphyrin, and Zn-porphyrin with experiment and other ab-initio methods.

Generic image for table
Table X.

Calculated ground state harmonic vibrational frequencies (in cm−1) for the first few modes of free-base porphin (H2P) from the IVO-CASCI and CASSCF methods with the 6-31G basis set.

Generic image for table
Table XI.

Calculated ground state harmonic vibrational frequencies (in cm−1) for the first few modes of magnesium porphyrin (MgP) from IVO-CASCI and CASSCF calculations with the 6-31G basis set.

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/content/aip/journal/jcp/135/8/10.1063/1.3627153
2011-08-26
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Application of an efficient multireference approach to free-base porphin and metalloporphyrins: Ground, excited, and positive ion states
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/8/10.1063/1.3627153
10.1063/1.3627153
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