Our research findings:
1. The adiabatic ionization energy of di-substituted benzene derivatives has a "MOP" propensity.
"MOP" propensity: meta > ortho > para (MOP)
ionization energy: m-fluoroaniline (64159 cm-1) > o-fluoroaniline (63644 cm-1) > p-fluoroaniline (62543 cm-1) “Ionization energy of p-fluoroaniline and vibrational levels of p-fluoroaniline cation determined by mass-analyzed threshold ionization spectroscopy”, W. B. Tzeng and J. L. Lin, J. Phys. Chem. A 103, 8612–8619 (1999).
“Ionization
energy of o-fluoroaniline and vibrational levels of o-fluoroaniline
cation determined by mass-analyzed threshold ionization spectroscopy, J.
L. Lin and W. B. Tzeng, Phys. Chem. Chem. Phys. 2, 3759–3763
(2000). |
Other
di-substituted benzenes:
o-, m-,
p-dimethoxybenzene
o-, m-, p-fluorophenylacetylene
Measured adiabatic ionization energies (in cm-1) of di-substituted
benzenes and MOP propensity
(The uncertainty of these listed values is about 5 cm-1)
Ionization energy |
meta |
ortho |
para |
reference |
Methoxyaniline (OCH3) (NH2) |
59983 (cis) a 60879 (trans) a |
58678 (trans) a |
57445 b |
|
Methylaniline (CH3) (NH2) |
61059 a |
61002 a |
60160 a |
|
Dimethoxybenzene (OCH3)*2 |
63523 (a) a 64491 (b) a 63758 (c) a |
61617 a |
60772 (cis) b 60563 (trans) b |
|
Methoxyphenol (OCH3) (OH) |
65288(I) a 65648(III) a 64741(IV) a |
63990 (trans) b |
62313 (cis) c 62210 (trans) c |
|
Fluoroaniline (F) (NH2) |
64159 a |
63644 b |
62543 c |
a Appl. Spectrosc. 55 (2001) 120 |
Dihydroxybenzene (OH)*2 |
66695 (cis) a 67148 (trans) a |
65878 a |
64054 (cis) a 63999 (trans) a |
|
Hydroxytoluene (OH) (CH3) |
66933 (cis) a 67084 (trans) a |
66855 (cis) b 66785 (trans) b |
65918 c |
a Spectrochim. Acta A Mol. Biomol. Spectrosc. 67 (2007) 989 |
Aminobenzonitrile (CN) (NH2) |
66852 a |
66653 b |
66493 c |
a Our lab |
Fluoroanisole (F) (OCH3) |
67867 (cis) a 68304 (trans) a |
67354 b |
66437 b |
|
Fluorostyrene (F) (C=CH2) |
69960 (cis) a 69856 (trans) a |
69304 (trans) b |
68244 c |
a J. Mol. Spectrosc. 316 (2015) 72 |
Fluorophenol (F) (OH) |
70164 (cis) a 70425 (trans) a |
70006 (cis) b |
68577 c |
|
Fluorotoluene (F) (CH3) |
71997 a |
71858 b |
70946 c |
a J. Chem. Phys. 151 (2019) 084311 |
Fluorophenylacetylene (F) (C≡CH) |
72598 a |
71976 a |
70999 a |
|
Dichlorobenzene (Cl)*2 |
73776 a |
73237 a |
72191 a |
|
Difluorobenzene (F)*2 |
75339 a |
74979 a |
73872 b |
|
Cyanotoluene (C≡N) (CH3) |
75850 a |
75732 a |
75155 |
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背景音樂:給愛麗絲 (貝多芬)