4. Effects of dependence of ionization potentials and electron affinity with color characteristics

The research [7] (co-author Dr. Shulyakovskaya D. and Dr. Yarmuhametova G.) established the phenomenon of the relationship between the energy of the molecular orbital, which characterizes the IP and EA, and color properties.

$$E = \beta\_1 + \beta\_2 \cdot q,\tag{25}$$

where Е is energy of the boundary molecular orbital (IP or EA), eV; α<sup>1</sup> and α<sup>2</sup> are empirically determined coefficients eV; q is one of the color characteristics (CCs) for standard light source A, B, C, or D; and CCs can be represented in one of the international color measurement systems (e.g., color coordinates or chromaticity coordinates in XYZ or RGB systems). The color coordinates of polycyclic aromatic hydrocarbons in the XYZ system are shown (Figure 6). These coordinates are calculated in the visible region of the transmission spectra of hydrocarbon solutions according to the formulas (2)–(7).

Several classes of compounds, including PAH, were studied by dependence (25). The corresponding coefficients for IP and EA are presented in Tables 8 and 9. As can be seen from the tables, the accuracy of the assessment of ionization potentials and electron affinity is satisfactory. Thus, the effect of the relationship between IP and EA on the color characteristics can be used to simultaneously measure these physical quantities.

The characteristics of the chemical activity can be determined from the electron absorption spectra simplification. The authors introduced new values: effective IP and effective electron affinity [30]. The effective IP and EA are the averaged potentials of ionization and the electron affinity of the radiation-absorbing

They allow to estimate the electron states of multicomponent and highmolecular substances, such as heavy residual resins of oil processing, high-

Determining the electronic structure of materials and nanomaterials is an important problem of molecular electronics. For this, EPS was used. This application of EPS to determine the electronic structure of high-molecular compounds of

petroleum (petroleum asphaltenes) was proposed in our previous works

components.

20

Table 6.

Naphtho-(2<sup>0</sup>

Color Detection

pyrene

Table 5.

.30

1,2-Benzphenanthrene-(9<sup>0</sup>

Calculated values of IP and EA.

2-Furylpolyenoic acids C4H3O▬

(CH〓CH)2COOH

Calculated values of IP and EA.

,10<sup>0</sup> :6,7)-

Molecules ACF,

molecular mixtures, and others.

Molecules μ-

parameter

Hexahelicene 0.900 6.97 6.94 0.64 0.66 1.2,3.4,7.8-Tribenztetracene 0.820 6.82 6.81 0.78 0.77 Heptaphene 0.745 6.60 6.68 0.88 0.87 Pentacene 0.404 6.07 6.10 1.30 1.33 1,2-Benzpentacene 0.503 6.18 6.27 1.23 1.20 1,2-3,4-8,9-10,11-Tetrabenzpentacene 0.600 6.44 6.43 1.10 1.07

3,4-Benznaphtho(2″,3″:8,9)-pyrene 0.472 6.12 6.71 1.30 0.84 3,4-Benznaphtho(2″,3″:9,10)-pyrene 0.531 6.41 6.20 1.05 1.26 1,14-4,5-Dibenzpentacene 0.765 6.66 6.69 0.86 0.86

1,16-4,5-Dibenzhexacene 0.624 6.28 6.58 1.20 0.95 1,2-11,12-Dibenzperylene 0.378 5.98 6.06 1.41 1.37 1,12-2,3-Dibenzperylene 0.807 6.81 6.78 0.76 0.79 1,2-5,6-Dibenzcoronene 0.760 6.76 6.70 0.84 0.85

10<sup>15</sup> Hz

1-Phenylacetylbutadiene 55.46 9.01 9.00 0.99 0.96

Polyenoic acid 64.39 8.77 8.87 1.11 1.10 9-Oxoacridine 41.32 8.38 8.69 1.15 1.01

IP method HF, eV

IP method DFT, eV

:3.4)-pyrene 0.647 6.70 6.52 1.06 1.00

IP Eq. (4), eV

0.775 6.73 6.61 0.78 0.92

IP Eq. (2), eV

61.49 8.92 8.95 1.13 1.06

EA method HF, eV

EA Eq. (3), eV

EA method DFT, eV

EA Eq. (5), eV

(Dolomatov et al.) [2–4, 30].

## Figure 6.

Color characteristics (chromaticity coordinates x and y) of the individual aromatic oil components in XYZ colorimetric system: (1) perylene, (2) tetrabenzpentacene, (3) dibenzpyrene, (4) hexabenzcoronene, (5) 1,2 benzphenantrenopyrene, (6) 2,3-benzperylene, (7) dibenzpentacene, (8) phenantrenopyrene, (9) ovalen, (10)–(12) dibenzperylenes, (13) dibenzpyrene, (14) dinaphtpyrene, (15) tetrabenzheptacene, (16) benzanathtpyrene, (17) dibenzanthanthrene, (18) bisantene, (19) benzanathtpyrene, (20) benzbisantene, (21) dinathteptacene, (22) 1, 2-benzanaphtpyrene, (23) dibenzperylene, (24) dibenzanthanthrene, (25) benzperylene, (26) dinaphtpyrene, and (27) tetrabenzheptacen.


The dependence of the IP on the chromatic coordinate-Z in the XYZ system for PAH based on three and five linear annular benzene rings and from the perilene

The IP and EA values for various organic molecules obtained by the dependence

From the received results, it follows that the equation is distributed to sub-

(11) are confirmed by various modifications of quantum DFT and ab initio methods. In addition, the values of IP were estimated by photoelectron spectros-

Organic semiconductor class CCs Coefficients for IP Correlation

New Results in the Theory and Practical Application of Color

DOI: http://dx.doi.org/10.5772/intechopen.84832

CCs Coefficients (25) for EA

Coefficients of dependence (25) for IP by PAH [4, 7].

Heterocyclic semiconductors yC 1.9421 7.7117 0.94 1.92 0.14

coefficients

RA 0.0110 7.2866 0.87 2.86 0.20 RB 0.0148 7.3764 0.87 2.80 0.20

yD 1.8822 7.7100 0.93 1.96 0.14 gA 1.1612 7.5854 0.91 2.32 0.17 gB 1.2637 7.5599 0.90 2.41 0.18

(pcs) B1 (eV) B0 (eV)

ZC 0.0049 0.6344 0.90 9.92 0.09 29

zC 1.9716 2.4650 0.94 10.65 0.13 11

xC 1.7519 0.7970 0.87 7.62 0.08 20

yC 0.7978 0.8430 0.94 5.71 0.06 15

Variation coefficients (%)

Standard deviation (eV)

Sample volume

Correlation coefficients

ZD 0.0053 0.6407 0.89 10.01 0.10 BC 0.0009 0.6316 0.89 10.77 0.10 BD 0.0010 0.6376 0.89 10.88 0.10

zD 1.8879 2.3955 0.94 10.71 0.13 bB 1.7597 2.5912 0.94 11.29 0.13 bC 2.2019 3.0056 0.94 10.85 0.13

xD 1.7464 0.7970 0.86 7.68 0.08 RA 0.0045 1.0175 0.87 7.64 0.08 RB 0.0061 0.9806 0.87 7.49 0.08

yD 0.7732 0.8437 0.93 5.82 0.06 gA 0.4769 0.8949 0.91 6.89 0.07 gB 0.5190 0.9054 0.90 7.17 0.07

(eV) <sup>А</sup><sup>1</sup> (eV) <sup>А</sup><sup>0</sup> (eV)

Variation coefficients (%)

Standard deviation

stances with IP < 9.8 eV, i.e., it covers the majority of organic substances.

series is shown in Figure 7.

Table 8.

Organic

semiconductor class

Semiconductors containing three and five linear annelated benzene rings and semiconductors of perylene series

Semiconductor of bisantene series and anthanthrene

Semiconductors of pyrene series

Heterocyclic semiconductors

Table 9.

23

copy. The results are shown in Tables 10 and 11.

Coefficients of dependence (25) for EA by PAH [4, 7].


