Electron Capture Dissociation by Triclocarban Molecules

被引：0
|
作者：
Asfandiarov, N. L. [1 ]
Rakhmeev, R. G. [1 ]
Safronov, A. M. [1 ]
Pshenichnyuk, S. A. [1 ]
机构：
[1] Russian Acad Sci, Ufa Fed Res Ctr, Inst Mol & Crystal Phys, Ufa 450075, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2023年 / 97卷 / 09期
基金：
俄罗斯科学基金会;
关键词：
dissociative electron capture; long-lived molecular negative ions; electron autodetachment; triclocarban; electron affinity; density functional theory; ATTACHMENT;
D O I：
10.1134/S0036024423090029
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The formation and decay of molecular negative ions (MNIs) formed during resonant scattering of electrons by triclocarban molecules were studied by dissoiative electron attachment (DEA) spectroscopy. The most intense channel observed in the mass spectrum are MNIs formed at the thermal energy of trapped electrons with a lifetime relative to electron autodetachment of similar to 2800 mu s. The experimental results were interpreted using CAM-B3LYP/6-311+G(d,p) calculations, which made it possible to reveal a number of important features of the geometry of molecular and fragment negative ions. Namely, the most stable geometry of MNIs is such that one of the chlorine atoms is coordinated with two hydrogen atoms of the structural element of urea. The charge on the chlorine atom is similar to-0.7e(-), which allows us to interpret this state as the result of the "roaming" of the chlorine atom in the MNI. According to calculations, the adiabatic electron affinity (EA(a)) of the triclocarban molecule is 1.66 eV. Evaluation of EA(a) in a simple Arrhenius approximation gives 1.2-1.4 eV. An analysis of the potential of the appearance of fragment ions with a C6H3Cl2NH2 structure made it possible to discover the noncovalent structure of these pseudo-MNIs, in which the chlorine atom is coordinated with two hydrogen atoms of the amino group.
引用
收藏
页码：1907 / 1913
页数：7
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