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Received: February 18, 2012 / Accepted: March 06, 2012 / Published: April 25, 2012.
Abstract: The original methods of determining characteristics of electronic structure were generalized, namely ionization potentials and electron affinity of organic semiconductors and dielectrics. In the considered methods ionization potentials (IP) and electron affinity (EA) are estimated according to integral oscillator strength in visible and UV spectrum region, total number of electrons in molecular systems and color characteristics of substance solutions. The proved regularities are confirmed with statistical processing of data.
The determining material and molecule electronic structure is an important problem of molecular electronics, chemistry and material chemistry. There are conventional methods of determining such characteristics as ionization potential and electron affinity: methods of photoelectron spectroscopy (FES), photodetachment, electron impact, polarography, quantum calculations (Fig. 1). Methods of photoelectron spectroscopy are complex and require a thorough processing of samples. Besides, hard ionization radiation disarranges molecular structure of metastable substances. Methods of quantum calculations produce a considerable mistake in polyatomic quantum systems, since model hamiltonians do not wholly consider the exchange interaction of electrons and effects of electron and nuclear frame interaction. Methods of determining of EA can be characterized by the difficulty of an experiment. Consequently, the development of methods of IP and EA is an actual task. The purpose of our investigations was the development of simple
possess a high electron affinity, which means the possibility of their usage as perspective materials in nanoelectronics (Table 4).
Subjects of investigation were different substances according to their chemical nature with known IPs. Atomic structures were determined by atoms of noble gases and metals (alkaline and alkaline-earth elements). Molecules were presented by homologous series of organic compounds such as: n- alkanes, n- aminoalkanes, ethylenes, arenas, n-normal aliphatic alcohols.
Criteria of estimation reliability and accuracy of received functions for calculating IPs and expression coefficients (3) for all investigated substances are shown in Table 5.
The IP estimation results of different organic molecules on correlation (3), quantum semiempirical methods, ad-initio methods, including photoelectron spectroscopy method are shown in Table 6.
Thus, one can assume that Eq. (3) allows estimating IP of quantum system with adequate accuracy. It is
characteristics (for example color coordinates Xj, Yj, Zj in the XYZ system or Rj ,Gj, Bj in the RGB system; or chromaticity coordinates xj, yj, zj in the XYZ system or trichromatic coordinates rj, gj, bj in the RGB system; j, standard light source A, B,C, or D); A0, A1, B0, B1, constants, depending on the light source type and the nature of investigated substances (series of compounds); A0, B0-eV.
Statistical processing of results shows that dependences (4) and (5) are satisfactorily carried out for different light sources and different classes of aroma compounds (Tables 7 and 8).
Table 9 shows some results of comparison of the first IPs determined with known methods and the first IPs determined according to Table 7 for different individual aroma compounds.
Table 10 shows some results of comparison of EA determined with known methods and EA determined by CCs according to Table 8 for different individual aroma compounds.
In the future the mentioned approach is supposed to be extended on other classes of substances and materials, for example on polymer semiconductors. It is important to note that this method cannot be applied to substances that do not have absorption in visible region, i.e., that do not have chromaticity. Besides, it requires correction applicable to substances that form a disperse system, where there are clear cut effects of radiation Rayleigh process, garbling absorption coefficients received in the experiment. Thus, the suggested stimation method of IP and EA according to CCs is applicable to molecules of aroma and heteroaromatic
2005, p. 208.
[5] M.Y. Dolomatov, G.R. Mukaeva, About correlation between ionization energy and electron number in atomic and molecular systems, Bashkir Chemical Journal 14 (5)(2007) 43-47.
[6] M.Y. Dolomatov, G.U. Jarmuhametova, The correlation of the color characteristics and first ionization potentials of organic compounds, J. Appl. Phys. 5 (2009) 31-37.
[7] M.Y. Dolomatov, Simple estimation methods of electron structures and physical properties of materials and compound, ElecMol-08, The abstracts of the fourth international meeting on molecular electronics, Grenoble, France, 2008, p. 108.
[8] H. Iechi, Y. Watanabe, H. Yamauchi, K. Kudo, Characterization of zinc oxide and pentacene thin film transistors for CMOS inverters IEICE trans electron, Oxford Journal Mahtematics and Physical Sciences 12(2008) 1843-1847.
[9] E. Klar, Polycyclic Hydrocarbons, Translated from English, Moscow, 1971, p. 301.
[10] Science-softCon UV/Vis+ Spectra Data Base (UV/Vis+ Photochemistry Database), http://www.science-softcon. de/spectra/aromatics/arocom1.htm.
[11] M.Y. Dolomatov, L.A. Dolomatova, A.V. Mavrin, The data base on investigating values and identifying multi-component organic systems in UV-visible and closest IR-spectrum region. The certificate of official data base registration for PCs No.2005620293, 2005.
[12] M.Y. Dolomatov, G.R. Mukaeva, Method for determining the ionization potential and electron affinity of atoms and molecules using electron spectroscopy, Journal of Applied Spectroscopy 56 (4) (1992) 344-347.
[13] L.V. Gurvich, G.V. Karachentsev, V.N. Kondratiev, Y.A. Lebedev, V.A. Medvedev, Energy of chemical bond opening, The ionization potentials and electron affinity, Moscow, 1974, p. 351.
[14] ISO/CIE 10526, CIE standard illuminants for colorimetry.
[15] M.D. Fairchild, Color appearance models, 2nd ed., Munsell Color Science Laboratory, Rotchester Institut of Technology, USA, 2004.
[16] M.Y. Dolomatov, G.U. Jarmuhametova, L.A. Dolomatova, The interaction of color and physic-chemical properties of hydrocarbon systems in colorimetric systems RGB and XYZ, J. Appl. Phys. 4 (2008) 43-49.
[17] M.Y. Dolomatov, G.U. Jarmuhametova, D.O. Shulyakovskaya, The estimation of the first ionization potentials and electron affinity of the molecules of polycyclic organic semiconductors applying the color characteristics in colorimetric systems XYZ and RGB, J. Appl. Phys. 1 (2011) 20-31.
Abstract: The original methods of determining characteristics of electronic structure were generalized, namely ionization potentials and electron affinity of organic semiconductors and dielectrics. In the considered methods ionization potentials (IP) and electron affinity (EA) are estimated according to integral oscillator strength in visible and UV spectrum region, total number of electrons in molecular systems and color characteristics of substance solutions. The proved regularities are confirmed with statistical processing of data.
The determining material and molecule electronic structure is an important problem of molecular electronics, chemistry and material chemistry. There are conventional methods of determining such characteristics as ionization potential and electron affinity: methods of photoelectron spectroscopy (FES), photodetachment, electron impact, polarography, quantum calculations (Fig. 1). Methods of photoelectron spectroscopy are complex and require a thorough processing of samples. Besides, hard ionization radiation disarranges molecular structure of metastable substances. Methods of quantum calculations produce a considerable mistake in polyatomic quantum systems, since model hamiltonians do not wholly consider the exchange interaction of electrons and effects of electron and nuclear frame interaction. Methods of determining of EA can be characterized by the difficulty of an experiment. Consequently, the development of methods of IP and EA is an actual task. The purpose of our investigations was the development of simple
possess a high electron affinity, which means the possibility of their usage as perspective materials in nanoelectronics (Table 4).
Subjects of investigation were different substances according to their chemical nature with known IPs. Atomic structures were determined by atoms of noble gases and metals (alkaline and alkaline-earth elements). Molecules were presented by homologous series of organic compounds such as: n- alkanes, n- aminoalkanes, ethylenes, arenas, n-normal aliphatic alcohols.
Criteria of estimation reliability and accuracy of received functions for calculating IPs and expression coefficients (3) for all investigated substances are shown in Table 5.
The IP estimation results of different organic molecules on correlation (3), quantum semiempirical methods, ad-initio methods, including photoelectron spectroscopy method are shown in Table 6.
Thus, one can assume that Eq. (3) allows estimating IP of quantum system with adequate accuracy. It is
characteristics (for example color coordinates Xj, Yj, Zj in the XYZ system or Rj ,Gj, Bj in the RGB system; or chromaticity coordinates xj, yj, zj in the XYZ system or trichromatic coordinates rj, gj, bj in the RGB system; j, standard light source A, B,C, or D); A0, A1, B0, B1, constants, depending on the light source type and the nature of investigated substances (series of compounds); A0, B0-eV.
Statistical processing of results shows that dependences (4) and (5) are satisfactorily carried out for different light sources and different classes of aroma compounds (Tables 7 and 8).
Table 9 shows some results of comparison of the first IPs determined with known methods and the first IPs determined according to Table 7 for different individual aroma compounds.
Table 10 shows some results of comparison of EA determined with known methods and EA determined by CCs according to Table 8 for different individual aroma compounds.
In the future the mentioned approach is supposed to be extended on other classes of substances and materials, for example on polymer semiconductors. It is important to note that this method cannot be applied to substances that do not have absorption in visible region, i.e., that do not have chromaticity. Besides, it requires correction applicable to substances that form a disperse system, where there are clear cut effects of radiation Rayleigh process, garbling absorption coefficients received in the experiment. Thus, the suggested stimation method of IP and EA according to CCs is applicable to molecules of aroma and heteroaromatic
2005, p. 208.
[5] M.Y. Dolomatov, G.R. Mukaeva, About correlation between ionization energy and electron number in atomic and molecular systems, Bashkir Chemical Journal 14 (5)(2007) 43-47.
[6] M.Y. Dolomatov, G.U. Jarmuhametova, The correlation of the color characteristics and first ionization potentials of organic compounds, J. Appl. Phys. 5 (2009) 31-37.
[7] M.Y. Dolomatov, Simple estimation methods of electron structures and physical properties of materials and compound, ElecMol-08, The abstracts of the fourth international meeting on molecular electronics, Grenoble, France, 2008, p. 108.
[8] H. Iechi, Y. Watanabe, H. Yamauchi, K. Kudo, Characterization of zinc oxide and pentacene thin film transistors for CMOS inverters IEICE trans electron, Oxford Journal Mahtematics and Physical Sciences 12(2008) 1843-1847.
[9] E. Klar, Polycyclic Hydrocarbons, Translated from English, Moscow, 1971, p. 301.
[10] Science-softCon UV/Vis+ Spectra Data Base (UV/Vis+ Photochemistry Database), http://www.science-softcon. de/spectra/aromatics/arocom1.htm.
[11] M.Y. Dolomatov, L.A. Dolomatova, A.V. Mavrin, The data base on investigating values and identifying multi-component organic systems in UV-visible and closest IR-spectrum region. The certificate of official data base registration for PCs No.2005620293, 2005.
[12] M.Y. Dolomatov, G.R. Mukaeva, Method for determining the ionization potential and electron affinity of atoms and molecules using electron spectroscopy, Journal of Applied Spectroscopy 56 (4) (1992) 344-347.
[13] L.V. Gurvich, G.V. Karachentsev, V.N. Kondratiev, Y.A. Lebedev, V.A. Medvedev, Energy of chemical bond opening, The ionization potentials and electron affinity, Moscow, 1974, p. 351.
[14] ISO/CIE 10526, CIE standard illuminants for colorimetry.
[15] M.D. Fairchild, Color appearance models, 2nd ed., Munsell Color Science Laboratory, Rotchester Institut of Technology, USA, 2004.
[16] M.Y. Dolomatov, G.U. Jarmuhametova, L.A. Dolomatova, The interaction of color and physic-chemical properties of hydrocarbon systems in colorimetric systems RGB and XYZ, J. Appl. Phys. 4 (2008) 43-49.
[17] M.Y. Dolomatov, G.U. Jarmuhametova, D.O. Shulyakovskaya, The estimation of the first ionization potentials and electron affinity of the molecules of polycyclic organic semiconductors applying the color characteristics in colorimetric systems XYZ and RGB, J. Appl. Phys. 1 (2011) 20-31.