Study on Dissociation Properties of Chloroethane Under External Electric Field

doi:10.19596/j.cnki.1001-246x.8686

Abstract

Abstract:

Using B3LYP calculations on the 6-311G ++ (d, p) group, the structural characteristics and dissociation properties of the chloroethane molecule are discussed from the perspective of molecular structure under an external electric field (0~10.28 V·nm^-1). The calculation results show that with the increase of external electric field, the total energy of the molecule increases, the bond length of the C—C single bond decreases, the bond length of the C—Cl bond increases, the dipole moment increases, the size of the energy gap bond increases and then decreases. At different frequencies, the infrared absorption peaks respectively have red shift and blue shift phenomena, and the intensity of the Raman peaks changes. In addition, with the increase of the external electric field, the dissociation energy gradually decreases, and it can be seen that the potential energy barrier almost no longer exists when the external electric field reaches 18.00 V·nm^-1, representing that the degradation of the chloroethane has been achieved.

Key words: chloroethane, external electric field, degradation

CLC Number:

O561

Jing TANG, Xinyang ZHANG, Yihang JIANG, Xin JIN, Yuzhu LIU. Study on Dissociation Properties of Chloroethane Under External Electric Field[J]. Chinese Journal of Computational Physics, 2023, 40(6): 712-717.

Figures/Tables 10

Table 1 The ground state structure of CH3CH2Cl molecule optimized by different basis sets and methods with experimental value

Method	DFT B3LYP 6-311G ++(d，p)	DFT B3LYP 6-311G	DFT B3LYP 6-31G	DFT B3LYP 3-21G	DFT B3LYP 3-21G +^*	Exp.^[23]
R_{1, 2}/nm	0.151 6	0.150 9	0.151 2	0.152 0	0.152 6	0.151 0
R_{2, 8}/nm	0.182 4	0.188 5	0.188 5	0.191 7	0.182 0	0.178 9
R_{1, 4}/nm	0.109 2	0.107 9	0.108 1	0.109 3	0.108 2	0.108 9
R²	0.999 593 872	0.997 035 708	0.997 064 748	0.994 823 484	0.999 546 143

Fig.1 Stable structure of the ground state of CH3CH2Cl molecule (The arrow indicates the direction of the external electric field.)

Table 2 The theoretical value and experimental value of bond length and bond angle

Method	DFT B3LYP 6-311G ++(d，p)	Exp.^[23]
R_{1, 3}/nm	0.109 5	0.109 0
R_{1, 5}/nm	0.109 1	0.109 0
R_{2, 6}/nm	0.108 9	0.108 6
R_{2, 7}/nm	0.108 9	0.108 6
∠C₁C₂Cl	112.18	111.02
∠H₄C₁C₂	111.20	110.53
∠H₃C₁C₂	109.28	109.30
∠H₇C₂C₁	112.18	111.81
∠H₄C₁H₅	108.48	108.26
∠H₆C₂H₇	109.14	108.99

Fig.2 Bond length changes of carbon-carbon single bond and carbon-chlorine single bond under different external fields

Fig.3 Changes of energy and dipole moment under different external fields

Fig.4 Changes of EL, EH and EG under different external fields

Fig.5 Infrared absorption spectra of CH3CH2Cl molecule under different external fields

Fig.6 The experimental IR spectrum and calculated IR spectrum of CH3CH2Cl molecule

Fig.7 Raman spectra of CH3CH2Cl molecule under different external fields

Fig.8 Single point scanning potential energy of carbon-chlorine single bond of CH3CH2Cl molecule under different electric fields

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