Theoretical study of the structure, vibrational spectra, and electronic spectra of oxotitanium porphyrin, octamethylporphyrin, porphyrazine, and phthalocyanine complexes

Захаров, А. В.; Girichev, G. V.

doi:10.1016/j.theochem.2007.11.008

Cited by 22 publications

(41 citation statements)

References 36 publications

(96 reference statements)

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“…The structural parameters (bond distances, valence angles and dihedral angles significantly differ from either 0 or 180 degrees) of the molecules in question are presented in Table 1; data from study [3] of oxotitanium complexes are given for comparison.…”

Section: Resultsmentioning

confidence: 99%

“…In 2008 a study of molecular structures, vibrational spectra and electronic spectra of oxotitanium complexes of porphyrin (TiOP), octamethylporphyrin (TiO(OMP)), porphyrazine (TiOPz) and phthalocyanine (TiOPc) by density functional theory computations was carried out. [3] All four molecules were found to possess the equilibrium structures of C 4v symmetry with convex macrocycles. [3] On the other hand, information about structures of zirconium porphyrin and phthalocyanine complexes is scant.…”

Section: Introductionmentioning

confidence: 98%

“…[3] All four molecules were found to possess the equilibrium structures of C 4v symmetry with convex macrocycles. [3] On the other hand, information about structures of zirconium porphyrin and phthalocyanine complexes is scant. Structural studies of oxozirconium complexes are absent.…”

Section: Introductionmentioning

confidence: 98%

“…Its structures in crystals [1] as well as in the gas phase [2] were investigated experimentally, by X-ray crystallography and gas-phase electron diffraction, respectively. Electronic spectra, photoconductivity and optical properties of the solid state TiOPc were also intensively studied (for detailed list of references see [2,3] ). Until recently, the information about the structure of oxotitanium porphyrins was absent.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Study of Oxozirconium Porphyrin, Octamethylporphyrin, Porphyrazine and Phthalocyanine Complexes

Захаров¹

2012

MHC

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Theoretical Study of Oxozirconium Porphyrin, Octamethylporphyrin, Porphyrazine and Phthalocyanine Complexes

Захаров¹

2012

MHC

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“…[10][11][12][13][14][15][16] Approximations in DFT permit the accurate calculation of certain physical quantities. The most widely used approximation in physics is the local-density approximation (LDA).…”

Section: Introductionmentioning

confidence: 99%

Conformations and Vibrational Frequencies of a Precursor of Benzovesamicol Analogues Studied by Density Functional Theories

Park¹,

Choe

2014

Bulletin of the Korean Chemical Society

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Conformations and vibrational frequencies of the racemic (2RS,3RS)-5-amino-3-(4-phenylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol-(I) [(2RS,3RS)-(I)], a precursor of benzovesamicol analogues, have been carried out using various DFT methods (M06-2X, B3LYP, B3PW91, PBEPBE, LSDA, and B3P86) with basis sets of 6-31G(d), 6-31+G(d,p), 6-311+G(d,p), 6-311++G(d,p), cc-pVTZ, and TZVP. The LSDA/6-31G(d) level of theory shows the best performance in reproducing the X-ray powder structure. However, the PBEPBE/ cc-pVTZ level of theory is the best method to predict the vibrational frequencies of (2RS,3RS)-(I). The potential energy surfaces of racemic pairs (2RS,3RS)-(I) and -(II) are obtained at the LSDA/6-31G(d) level of theory in the gas phase and in water. The results indicate that (2RS,3RS)-(I) are more stable by ~0.75 kcal/mol in energy than (2RS,3RS)-(II) in water, whereas conformer AIIg and BIIg are more stable by ~0.04 kcal/mol than AIg in gas phase. In particular, the hydrogen bond distances between the N of piperazine and the OH of tetrahydronaphthalen become longer in gas, compared with those in the water phase. Vibrational frequencies calculated at the PBEPBE/cc-pVTZ level of theory in the gas phase are larger than those in water, whereas their intensities in the gas phase are weaker than those in water.

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Chemocauterization of the internal opening with trichloroacetic acid as first‐line treatment for pyriform sinus fistula

et al. 2012

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Theoretical study of the structure, vibrational spectra, and electronic spectra of oxotitanium porphyrin, octamethylporphyrin, porphyrazine, and phthalocyanine complexes

Cited by 22 publications

References 36 publications

Theoretical Study of Oxozirconium Porphyrin, Octamethylporphyrin, Porphyrazine and Phthalocyanine Complexes

Theoretical Study of Oxozirconium Porphyrin, Octamethylporphyrin, Porphyrazine and Phthalocyanine Complexes

Conformations and Vibrational Frequencies of a Precursor of Benzovesamicol Analogues Studied by Density Functional Theories

Chemocauterization of the internal opening with trichloroacetic acid as first‐line treatment for pyriform sinus fistula

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