Dissociation Properties of Acrolein in External Electric Field

doi:10.19596/j.cnki.1001-246x.8331

Abstract

Abstract:

Based on HF(Hartree-Fock) calculation method with 3-21G basis set, we discussed structural and dissociation characteristics of C₃H₄O gas molecules under different external fields (from -10.28 V·nm^-1 to 10.28 V·nm^-1). It is found that as the electric field increases along the direction of molecular conjugated single bond the total energy increases. The bond length of C-C double bond and C-C single bond decreases. The bond length of C-O double bond increases. The dipole moment decreases. Energy gap E_G increases. The infrared absorption peak has both red shift and blue shift at different frequencies and the intensity of IR also changes. The molecular dissociation performance is as follows: The potential energy barrier decreases with the increase of the external electric field. As the electric field reaches 25.71 V·nm^-1, the potential energy barrier almost disappears and the dissociation energy decreases gradually with the increase of the electric field, which indicating that the dissociation difficulty of C₃H₄O gas molecules under electric field decreases gradually. It provides reference for the study of dissociation characteristics of C₃H₄O gas molecules or mixtures containing C₃H₄O in external electric field.

Key words: acrolein, external electric field, infrared spectrum, potential energy surface, degradation

CLC Number:

O561
O433

Zhuoyan ZHOU, Yuzhu LIU, Yu CHEN, Xinyang ZHANG, Zhuoyi SUN. Dissociation Properties of Acrolein in External Electric Field[J]. Chinese Journal of Computational Physics, 2021, 38(6): 722-728.

Figures/Tables 8

Fig.1 Ground-state structure of acrolein molecule without external electric field and direction of applied electric field

Table 1 Ground state structure of C3H4O molecule optimized with different basis sets and methods

Method	R_{1, 3}/nm	R_{1, 4}/nm	R_{4, 6}/nm	E/Hartree	R²
DFT B3LYP 6-31G+(d, p)	0.121 83	0.147 44	0.134 04	-191.929 92	0.999 978 69
DFT B3LYP 3-21G	0.123 34	0.147 58	0.133 53	-190.850 47	0.999 977 70
DFT B3LYP 6-31G	0.124 14	0.146 78	0.134 29	-191.857 25	0.999 974 866
DFT B3LYP 6-31G+(2d, 2p)	0.121 88	0.147 45	0.134 47	-191.875 48	0.999 976 659
DFT B3LYP 6-31G+(3d, 3p)	0.121 69	0.146 66	0.134 32	-191.748 63	0.999 974 659
Experimental^[18]	0.121 00	0.147 40	0.131 70	-189.699 80

Fig.2 Molecular energy and dipole moment as functions of applied field (1 Debye=3.335 64×10-30 C·m)

Fig.3 Bond length of aldehyde CO double bond, CC single bond and CC double bond in external fields

Fig.4 Minimum vacant orbital energy EL, maximum occupied orbital energy EH and energy gap EG in external fields

Fig.5 Infrared absorption spectra of C3H4O in external fields

Fig.6 Single point scanning potential energy of conjugated CC single bond of C3H4O molecule under different electric fields

Fig.7 Molecular potential energy surfaces with conjugated single bond and CO double bond lengths as bases under different external fields

References 23

1	LI Ruimin, CHEN Weiwei, ZHAO Hongmei, et al. Inventory of atmospheric pollutant emissions from burning of crop residues in China based on satellite-retrieved Farmland data[J]. Chinese Geog Sci, 2020, 30 (2): 266- 278. DOI
2	FENG Yunxia, XIAO Anshan, LI Bo, et al. Effects of sampling conditions on composition and emission characteristics of volatile organic compounds in process units from different refineries[J]. Chinese Petr Proc, Petr Tech, 2020, 22 (3): 65- 72.
3	WU Xun, CUI Wenxing, GUO Wei, et al. Acrolein aggravates secondary brain injury after intracerebral hemorrhage through Drp1-mediated mitochondrial oxidative damage in mice[J]. Neur Bull, 2020, 36 (10): 1158- 1170. DOI
4	TULLY M, ZHENG Lingxing, ACOSTA G, et al. Acute systemic accumulation of acrolein in mice by inhalation at a concentration similar to that in cigarette smoke[J]. Neur Bull, 2014, 30 (6): 1017- 1024. DOI
5	ARI A, ARI P Ertürk, YENISOY-KARAKAŞ S, et al. Source characterization and risk assessment of occupational exposure to volatile organic compounds (VOCs) in a barbecue restaurant[J]. Building and Environment, 2020, 174 (11): 128- 131.
6	ALTUKHOV I V, KAGAN M S, PAPROTSKII S K, et al. The Frenkel-Poole effect in the ionization of an acceptor impurity of boron in diamond in a strong electric field[J]. Jounral of Communications Technology and Electronics, 2020, 65 (11): 1336- 1338. DOI
7	ALEKSANDROV I A, DMITRIEV V V, SEVOSTYANOV D G, et al. Kinetic description of vacuum e⁺e^- production in strong electric fields of arbitrary polarization[J]. The European Physical Journal Special Topics, 2020, 229 (22-23): 3469- 3485. DOI
8	LI Xu, LYNCH S C. Strong electric field tuning of magnetism in self-biased multiferroic structures[J]. Scientific Reports, 2020, 10 (1): 21148- 21148. DOI
9	CHENG Qiyuan, LIU Yuzhu, LI Jing, et al. Physical properties and spectra of CCl₃F under strong external electric fields[J]. Chinese J Comput Phys, 2017, 34 (4): 489- 494.
10	HE Junbo, LIU Yuzhu, LIN Hua, et al. Molecular structure and spectrum of aflatoxin B₁ under external electric fields[J]. Chinese J Comput Phys, 2018, 35 (3): 335- 342.
11	ZHANG Xiangyun, LIU Yuzhu, YIN Wenyi, et al. Physical properties and spectra of BrCl molecules under external electric field[J]. Chinese J Comput Phys, 2018, 35 (2): 230- 234.
12	WANG Xiaoqing, LIU Yuzhu, YIN Wenyi, et al. Spectral and dissociation properties of methylene bromide under electric field[J]. Chinese J Comput Phys, 2018, 35 (5): 619- 625.
13	WU Donglan, TU Juan, WAN Huijun, et al. Molecular potential energy function of BH under external electric field[J]. Chinese J Comput Phys, 2014, 31 (1): 115- 120.
14	FRISCH M J, TRUCKS G W, SCHLEGEL H B, et al. Gaussian 09[CP]. Revision A. 01, Gaussian Inc, Wallingford USA, 2009.
15	CHERNIAK C, COSTAIN C. Microwave spectrum and molecular structure of trans-acrolein[J]. Chem Phys, 1966, 45, 104- 110.
16	MOUREU C, BOUTARIC A, DUFRAISSE C. Some physical chemical constants of acrolein[J]. Chim Phys Phys -Chim Biol, 1920, 18, 333- 347. DOI
17	COOPER G, OLNEY N T, BRION C E. Absolute UV and soft X-ray photoabsorption of ethylene by high resolution dipole (e, e) spectroscopy[J]. Chemical Physics, 1995, 194 (1): 34- 37.
18	TRATTEBERG Marit. The single and double bonds between sp₂-hybridized carbon atoms, as studied by the gas electron diffraction method[J]. Acta Chem Scand, 1970, 24, 373- 375. DOI
19	TANAKA K, YAMABE T, FUKUI K. A role of the lowest unoccupied molecular orbital of the local structure of amorphous materials[J]. Solar Energy Materials, 1982, 8 (1-3): 9- 13. DOI
20	MEDIKERI N M, MISHRA K M. Lowest unoccupied molecular orbital as the resonant orbital. An investigation using the bi-variational self-consistent field method[J]. Chemical Physics Letters, 1995, 246 (1/2): 26- 32.
21	CAO Tun, WANG Shuai. Blue shift tunable negative index metal materials based on topological insulator for near-infrared spectrum[J]. Materials Express, 2014, 4 (3): 231- 233.
22	SEIFERT T S, KOVARIK R, JURASCHEK D M, et al. Longitudinal and transverse electron paramagnetic resonance in a scanning tunneling microscope[J]. arXiv e-prints, 2020.
23	FOURNIER M, LOPEZ G V, SPILIOTIS A K, et al. Alignment and dissociation of electronically excited molecular hydrogen with intense laser fields[J]. Mole Phys, 2021, 119 (1/2)

[1]	Wumaierjiang NAIPISAI, Haokui YAN, Abulimiti BUMALIYA, Danqi WANG, Mei XIANG, Huan AN. Spectrum and Dissociation Characteristics of CHBr₃ Molecule Under External Electric Fields [J]. Chinese Journal of Computational Physics, 2022, 39(5): 624-630.
[2]	Hang JI, Zhongmou SUN, Zhuoyan ZHOU, Yuzhu LIU. Modulation and Degradation of CO Molecular and Ionic Properties with External Electric Field [J]. Chinese Journal of Computational Physics, 2022, 39(3): 327-334.
[3]	WANG Xiaoqing, LIU Yuzhu, YIN Wenyi, LI Jinhua. Spectrum and Dissociation Characteristics of Methyl Bromide in External Electric Field [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(5): 619-625.
[4]	HE Junbo, LIU Yuzhu, LIN Hua, GE Yingjian, HAN Shun. Molecular Structure and Spectrum of Aflatoxin B₁ Under External Electric Fields [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(3): 335-342.
[5]	ZHANG Xiangyun, LIU Yuzhu, YIN Wenyi, MA Xinyu, QIN Chaochao. Physical Properties and Spectra of BrCl Molecule Under External Electric Field [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(2): 230-234.
[6]	HAN Yulong, SUN Hui, SUN Jinfang, ZHANG Yunling, FENG Eryin. Potential Energy Surface and Spectra of Be-CO Complex [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 34(5): 619-625.
[7]	XU Yongqiang, PENG Weicheng, CAI Yuqing. Analytical Potential Energy Function and Spectra of Li₂S Molecule [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(6): 749-756.
[8]	WU Donglan, TU Juan, WAN Huijun, ZENG Xuefeng, XIE Andong. Potential Energy Functions of BH Molecule in External Electric Fields [J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2014, 31(1): 115-120.