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1.
Using the DFT/B3LYP method with a 6-31G(d) basis set, the structure, normal vibration frequencies, and the absolute band intensities in the IR spectra of the chlorin molecule and its four symmetric isotopomers have been calculated. Scaling of the force field by the Pulay method in independent and natural coordinates has been carried out. A method for obtaining effective force fields without using experimental data on the fundamental vibration frequencies is proposed. By comparing the vibration modes and constructing special matrices, complete assignment of the fundamental frequencies of porphin and chlorin has been carried out. It has been shown that the majority of porphin macroring vibrations upon pyrrolenine ring hydrogenation are frequency-characteristic and only 12 vibrations change considerably. A frequency correlation with regard for the mode transition between chlorin and all its isotopomers under consideration has been established. Comparative analysis of the force fields of porphin and chlorin in dependent natural coordinates has revealed the unique nonlocal character of the change in force constants of the macroring upon hydrogenation of one pyrrolenine ring. Modeling of the IR spectra of chlorin and its isotopomers has been performed. Assignment and interpretation of the normal vibrations of the molecules under consideration have been carried out. 相似文献
2.
The structure, harmonic frequencies, and nonresonance Raman intensities for porphin, tetraazaporphin (TAP), and three of its isotopomers are calculated by the density-functional theory of B3LYP/6-31G(d). Scaling of force constants for porphin in nonredundant natural coordinates is performed. The scaling factors obtained were used to predict the force field and normal modes of TAP and three of its isotopomers. Two alternative methods are used to carry out reliable assignment of the TAP frequencies: wavenumber-linear scaling method and frequency-shift method. There is good agreement between the frequencies predicted within the framework of the three methods used. The conservativeness of the out-of-plane B
2g
- and B
3g
-modes for porphin and TAP is examined. The Raman spectrum for TAP is simulated. A refinement of the assignment of the experimental frequencies for TAP of even symmetry types on the basis of the calculations performed is made. 相似文献
3.
The IR absorption spectrum of polycrystalline 4-amyloxy-4′-cyanobiphenyl (5OCB) is measured in a KBr pellet over the range 400–4000 cm?1. The structure of the molecule and the frequencies and intensities of the bands in the spectrum are calculated in the approximation of the B3LYP hybrid density functional with the 6-31G(d) and 6-31+G(d) basis sets. With the method of linear scaling of frequencies, 39 bands of the experimental IR spectrum are assigned. On the basis of calculations for related compounds, the vibrations belonging to the substituents and the biphenyl fragment are ascertained. It is shown that the IR absorption spectra of polycrystalline 4-hydroxypropyl-4′-cyanobiphenyl and 5OCB are almost identical and differ by the occurrence of three bands associated with vibrations localized on the oxyamyl radical. 相似文献
4.
Chizhova N. V. Khelevina O. G. Berezin B. D. 《Russian Journal of General Chemistry》2003,73(10):1645-1647
Palladium(II) and nickel(II) complexes with octaphenyltetraazaporphyrin, octakis(4-bromophenyl)tetraazaporphyrin, and octakis(4-nitrophenyl)tetraazaporphyrin were obtained by reactions of octaphenyltetraazaporphyrin, Mg octaphenyltetraazaporphyrin, octakis(4-bromophenyl)tetraazaporphyrin, and octakis(4-nitrophenyl)tetraazaporphyrin with palladium(II) and nickel(II) chlorides in DMF. 相似文献
5.
Tertiary N-ethylamines were converted into amide derivatives by reactions with sulfur monochloride and DABCO at 0 °C. Depending on the
nature of the substituents in the amine, the reaction can be accompanied by unexpected transformations.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1135–1140, June, 2007. 相似文献
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V. I. Berezin N. V. Bogachev V. V. Ganin V. V. Nechaev 《Chemistry of Heterocyclic Compounds》1993,29(5):556-559
For the molecules of pyrrole and its symmetric deuterated derivatives, vibrational spectra have been analyzed, and the force field has been defined in natural coordinates.Translated from Khimiya Geterotsiklicheskikh Soedinenii, Vol. 29, No. 5, pp. 651–655, May, 1993. 相似文献
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