对氯苯腈的双色共振双光子电离和质量分辨阈值电离光谱

赵岩; 李娜; 党思远; 杨国全; 李昌勇

doi:10.7498/aps.71.20220089

摘要

本文利用双色共振双光子电离和质量分辨阈值电离光谱技术, 研究了对氯苯腈分子第一电子激发态S₁和离子基态D₀的振动特征, 确定了对氯苯腈分子S₁ ← S₀电子跃迁的激发能为35818 ± 2 cm^–1, 精确的绝热电离能为76846 ± 5 cm^–1. 对氯苯腈分子³⁵Cl和³⁷Cl两种同位素有相同的激发能和电离能以及相似的振动特征. 采用高精度密度泛函方法, 计算了对氯苯腈分子在中性基态S₀、第一电子激发态S₁、离子基态D₀的结构参数和振动频率, 分析了电子激发和电离过程中对氯苯腈分子结构和振动频率的变化, 并对激发态和离子基态的振动光谱进行了归属, 振动光谱上的活性振动大多数是苯环平面内的弯曲振动. 通过比较对氯苯酚、对氯苯胺、对氯苯甲醚、对氯苯腈与苯酚、苯胺、苯甲醚、苯腈分子的跃迁能, 分析了取代基Cl原子与苯环之间的相互作用及其对分子跃迁能的影响.

关键词:

Abstract

The vibrational features of p-chlorobenzonitrile in its first electronically excited state S₁ and cationic ground state D₀ have been investigated by two-color resonance enhanced two-photon ionization and mass analyzed threshold ionization spectroscopy. The excitation energy of S₁ ← S₀ and the ionization energy of ³⁵Cl and ³⁷Cl isotopomers of p-chlorobenzonitrile are determined to be 35818 ± 2, and 76846 ± 5 cm^–1, respectively. These two isotopomers have similar vibrational features. Most of the active vibrations in the S₁ and D₀ states are related to the motions of the in-plane ring deformation. The stable structures and vibrational frequencies of p-chlorobenzonitrile are also calculated by the B3LYP/aug-cc-pVDZ method for the S₀ and D₀ states, and TD-B3LYP/aug-cc-pVDZ method for the S₁ state. The changes in the molecular geometry are discussed in the S₁ ← S₀ photoexcitation process and the D₀ ← S₁ photoionization process. The comparisons between the transition energy of p-chlorophenol, p-chloroaniline, p-chloroanisole, and p-chlorobenzonitrile with those of phenol, anisole, aniline, and benzonitrile provide an insight into the substitution effect of Cl atom.

Keywords:

作者及机构信息

1.
晋中学院, 物理与电子工程系, 晋中　030619

2.
山西大学激光光谱研究所, 量子光学与光量子器件国家重点实验室, 太原　030006

3.
山西大学, 极端光学协同创新中心, 太原　030006

通信作者: 赵岩, zhaoy@jzxy.edu.cn ; 李昌勇, lichyong@sxu.edu.cn

基金项目: 国家重点基础研究发展计划(批准号: 2017YFA0304203)、国家自然科学基金重点项目(批准号: 61835007)、国家自然科学基金(批准号: 11904215, 61575115)、教育部长江学者和创新团队发展计划(批准号: IRT_17R70)、高等学校学科创新引智计划(批准号: D18001)、山西省高等学校科技创新计划(批准号: 2020L0582, 2020L0599)、山西省基础研究计划(批准号: 20210302124542)、博士科研启动费(批准号: 2019012)和山西省“1331工程”重点学科建设计划资助的课题

Authors and contacts

1.
Department of Physics and Electronics Engineering, Jinzhong University, Jinzhong 030619, China

2.
State Key Laboratory of Quantum Optics and Quantum Optics Devices, Institute of Laser Spectroscopy, Shanxi University, Taiyuan 030006, China

3.
Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan 030006, China

Corresponding author: Zhao Yan, zhaoy@jzxy.edu.cn ; Li Chang-Yong, lichyong@sxu.edu.cn

Funds: Project supported by the National Key R&D Program of China (Grant No. 2017YFA0304203), the Key Program of the National Natural Science Foundation of China (Grant No. 61835007), the National Natural Science Foundation of China (Grants Nos. 11904215, 61575115), the Program for Changjiang Scholars and Innovative Research Team in University of Ministry of Education of China (Grant No. IRT_17R70), the 111 Project (Grant No. D18001), the Shanxi Provincial Higher Education Science and Technology Innovation Program, China (Grants Nos. 2020L0582, 2020L0599), the Shanxi Provincial Research Foundation for Basic Research, China (Grant No. 20210302124542), the Scientific Research Starting Foundation for Doctor, China (Grant No. 2019012), and the Fund for Shanxi ‘‘1331 Project” Key Subjects Construction, China.

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参考文献

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施引文献

图 1 对氯苯腈分子的飞行时间质谱图

Fig. 1. TOF mass spectrum of p-chlorobenzonitrile.

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图 2 对氯苯腈分子³⁵Cl同位素(a)和³⁷Cl 同位素(b)的2C-R2PI光谱, 横坐标是相对$ 0_0^0 $带能量的偏移值

Fig. 2. 2C-R2PI spectra of the ³⁵Cl (a) and ³⁷Cl (b) isotopomers of p-chlorobenzonitrile. The spectrum is shifted by 35818 cm^-1 (the origin of the S₁ ← S₀ transition).

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图 3 经过对氯苯腈分子³⁵Cl同位素中间态S₁0⁰ (a)和³⁷Cl 同位素中间态S₁0⁰ (b)的MATI光谱, 横坐标是相对对氯苯腈分子电离能的偏移值

Fig. 3. MATI spectra of the ³⁵Cl (a) and ³⁷Cl (b) isotopomers of p-chlorobenzonitrile via the S₁0⁰ intermediate state

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图 4 经过对氯苯腈分子³⁵Cl同位素中间态S₁6b¹ (a) 和³⁷Cl 同位素中间态S₁6b¹ (b) 的MATI光谱, 横坐标是相对对氯苯腈分子电离能的偏移值

Fig. 4. MATI spectra of the ³⁵Cl (a) and ³⁷Cl (b) isotopomers of p-chlorobenzonitrile via the S₁6b¹ intermediate state.

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表 1 对氯苯腈分子³⁵Cl和³⁷Cl 同位素激发态S₁的振动频率及光谱归属(单位: cm^–1)

Table 1. The measured vibrational frequencies and assignments for the S₁ state of ³⁵Cl and ³⁷Cl isotopomers of p-chlorobenzonitrile (unit: cm^–1).

³⁵Cl		³⁷Cl		光谱归属^b
实验值^a	理论值^a	实验值^a	理论值^a	光谱归属^b
0		0		$ 0_0^0 $
139	141	139	141	$ 15_0^1 $, β(C—CN)
292	291	292	291	$ 9{\text{b}}_0^1 $, β(C—Cl)
310	300	309	300	$ 7{\text{a}}_0^1 $, β(CCC), ν (C—Cl)
457	454	457	454	$ 16{\text{b}}_0^1 $, γ(CCC)
504	495	504	495	$ 6{\text{b}}_0^1 $, β(CCC)
552	567	552	567	$ 12_0^1 $, β(CCC)
592	597	590	597	β(C—CN)
739	747	739	746	$ 6{\text{a}}_0^1 $, β(CCC)
816		818		$ 6{\text{b}}_0^17{\text{a}}_0^1 $
859		859		$ 12_0^17{\text{a}}_0^1 $
867		867		$ 6{\text{a}}_0^115_0^1 $
962	970	962	970	$ 18{\text{a}}_0^1 $, β(CH)
1002		1002		$ 6{\text{b}}_0^2 $
1054		1054		$ 6{\text{a}}_0^17{\text{a}}_0^1 $
1067	1055	1066	1055	$ 1_0^1 $, breathing
1149	1147	1149	1147	$ 9{\text{a}}_0^1 $, β(CH)
1176	1187	1176	1187	$ 13_0^1 $, ν(C—CN)
^a 实验值是相对于对氯苯腈分子激发能(35818 cm^–1)的偏移, 理论值是TD-B3LYP/aug-cc-pVDZ方法计算的振动频率(校正因子0.984)
^b ν, 伸缩振动; β, 苯环平面内的弯曲振动; γ, 垂直于苯环平面的弯曲振动

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表 2 对氯苯腈分子³⁵Cl和³⁷Cl 同位素离子基态D₀的振动频率及光谱归属^a(单位: cm^–1)

Table 2. The measured vibrational frequencies and assignments in the MATI spectra for the D₀ state of ³⁵Cl and ³⁷Cl isotopomers of p-chlorobenzonitrile^a (unit: cm^–1).

³⁵Cl			³⁷Cl			光谱归属^b
S₁中间态		理论值^a	S₁中间态		理论值^a
S₁0⁰	S₁6b¹	理论值^a	S₁0⁰	S₁6b¹	理论值^a
0
346		347	343		344	7a¹, β(CCC) , ν (C—Cl)
	517	528		514	529	6b¹, β(CCC)
	587			584		6b¹11¹
601		598				12¹, β(CCC)
691		693	681		687	7a²
719		731	715		734	4¹, γ(C—CN)
778		772	778		775	6a¹, β(CCC)
	860			857		6b¹7a¹
947			947			7a¹12¹
	1032					6b²
1035		1040	1031		1031	7a³
1063						7a¹4¹
1110		1093	1116		1096	1¹, breathing
1127	1118			1118		6b¹12¹
	1205			1191		6b¹7a²
1223		1223	1227		1228	13¹, ν(C—CN)
	1236					6b¹4¹
	1292			1292		6b¹6a¹
1388		1390				8b¹, ν(CC)
	1549			1545		6b¹7a³
1572	1577	1569	1570			7a¹13¹
1608		1614	1612		1621	8a¹, ν(CC)
	1641			1631		6b¹1¹
^a实验值是相对于对氯苯腈分子电离能(76846 cm^–1)的偏移, 理论值是B3LYP/aug-cc-pVDZ方法计算的振动频率(校正因子0.981)
^b ν, 伸缩振动; β, 苯环平面内的弯曲振动; γ, 垂直于苯环平面的弯曲振动

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表 3 对氯苯腈分子在电子基态、激发态和离子基态的基本结构参数

Table 3. Geometrical parameters of p-chlorobenzonitrile in its electronic ground, first excited and cationic ground states.

结构参数	Exp.^a	S₀^b	S₁^c	D₀^b	Δ(S₁-S₀)	Δ(D₀-S₁)
键长/Å
C₁-C₂	1.397	1.406	1.432	1.433	0.026	0.008
C₂-C₃	1.384	1.393	1.429	1.373	0.036	–0.056
C₃-C₄	1.387	1.397	1.418	1.429	0.021	0.011
C₄-C₅	1.380	1.397	1.418	1.429	0.021	0.011
C₅-C₆	1.382	1.393	1.429	1.373	0.036	–0.056
C₆-C₁	1.386	1.406	1.432	1.433	0.026	0.001
C₄-Cl₇	1.745	1.755	1.733	1.695	–0.022	–0.038
C₁-C₈	1.454	1.436	1.414	1.413	–0.023	–0.001
C₈-N₉	1.110	1.163	1.171	1.170	0.008	–0.001
键角/°
C₁C₂C₃	119.1	120.2	119.5	119.6	–0.7	0.1
C₂C₃C₄	119.4	119.2	118.7	118.9	–0.5	0.2
C₃C₄C₅	121.7	121.4	122.7	121.9	1.3	–0.8
C₄C₅C₆	118.8	119.2	118.7	118.9	–0.5	0.2
C₅C₆C₁	120.2	120.2	119.5	119.6	–0.7	0.1
C₆C₁C₂	120.6	119.8	120.8	121.0	1.0	0.2
^a对氯苯腈分子的晶体结构参数^[31]
^bB3LYP/aug-cc-pVDZ方法理论计算的结构参数
^cTD-B3LYP/aug-cc-pVDZ方法理论计算的结构参数

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表 4 苯酚、苯甲醚、苯胺、苯腈及其衍生物分子的跃迁能(单位: cm^–1) ^a

Table 4. The transition energies (cm^–1) of phenol, anisole, aniline, benzonitrile and their derivatives.^a

Molecule	E₁(S₁ ← S₀)	ΔE₁	E₂(D₀ ← S₁)	ΔE₂	IE	ΔIE
苯酚^[33]	36, 349	0	32, 276	0	68, 625	0
对氯苯酚^[30]	34, 813	–1537	33, 291	1015	68, 104	–521
苯甲醚^[34]	36, 383	0	30, 016	0	66, 399	0
对氯苯甲醚^[29]	34, 859	–1524	31, 253	1237	66, 112	–287
苯胺^[35]	34, 029	0	28, 242	0	62, 271	0
对氯苯胺^[23]	32, 573	–1456	29, 837	1593	62, 410	139
苯腈^[36]	36, 518	0	41, 972	0	78, 490	0
对氯苯腈	35, 818	–700	41, 028	–944	76, 846	–1644
对甲基苯腈^[37]	36, 222	–296	38, 933	–3039	75, 155	–2845
对氨基苯腈^[38]	33, 481	–3037	33, 012	–8960	66, 493	–11997
^aΔE₁, ΔE₂, 和ΔIE 是衍生物分子E₁, E₂跃迁能和IE电离能相对苯酚、苯甲醚、苯胺、苯腈E₁, E₂, IE能量的差值

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map

[1]	Lee J K, Fujiwara T, Kofron W G, Zgierski M Z, Lim E C 2008 J. Chem. Phys. 128 164512 Google Scholar
[2]	Perveaux A, Castro P J, Lauvergnat D, Reguero M, Lasorne B 2015 J. Phys. Chem. Lett. 6 1316 Google Scholar
[3]	Livingstone R A, Thompson J O, Iljina M, Donaldson R J, Sussman B J, Paterson M J, Townsend D 2012 J. Chem. Phys. 137 184304 Google Scholar
[4]	King G A, Devine A L, Nix M G, Kelly D E, Ashfold M N 2008 Phys. Chem. Chem. Phys. 10 6417 Google Scholar
[5]	Miyazaki M, Sakata Y, Schutz M, Dopfer O, Fujii M 2016 Phys. Chem. Chem. Phys. 18 24746 Google Scholar
[6]	Aschaffenburg D J, Moog R S 2009 J. Phys. Chem. B 113 12736 Google Scholar
[7]	Chang C, Lu Y, Wang T, Diau E W 2004 J. Am. Chem. Soc. 126 10109 Google Scholar
[8]	Hertel I V, Radloff W 2006 Rep. Prog. Phys. 69 1897 Google Scholar
[9]	Schneider M, Wilke M, Hebestreit M L, Ruiz-Santoyo J A, Alvarez-Valtierra L, Yi J T, Meerts W L, Pratt D W, Schmitt M 2017 Phys. Chem. Chem. Phys. 19 21364 Google Scholar
[10]	李鑫, 赵岩, 靳颖辉, 王晓锐, 余谢秋, 武媚, 韩昱行, 杨勇刚, 李昌勇, 贾锁堂 2017 66 093301 Google Scholar Li X, Zhao Y, Jin Y H, Wang X R, Yu X Q, Wu M, Han Y X, Yang Y G, Li C Y, Jia S T 2017 Acta Phys. Sin. 66 093301 Google Scholar
[11]	Zhao Y, Jin Y H, Li C Y, Jia S T 2019 J. Mol. Spectrosc. 363 111182 Google Scholar
[12]	Corrales M E, Shternin P S, Rubio L L, De N R, Vasyutinskii O S, Bañares L 2016 J. Phys. Chem. Lett. 7 4458 Google Scholar
[13]	Tzeng S Y, Shivatare V S, Tzeng W B 2019 J. Phys. Chem. A 123 5969 Google Scholar
[14]	Findley A M, Bernstorff S, Köhler A M, Saile V, Findley G L 1987 Phys. Scr. 35 633 Google Scholar
[15]	Onda M, Saegusa N, Yamaguchi I 1986 J. Mol. Struct. 145 185 Google Scholar
[16]	Rocha I M, Galvão T L, Ribeiro da Silva M D, Ribeiro da Silva M A 2014 J. Phys. Chem. A 118 1502 Google Scholar
[17]	Trivedi M K, Branton A, Trivedi D, Nayak G, Singh R, Jana S 2015 J. Chem. Sci. 3 84 Google Scholar
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