Hande Aniket A, Baylère Patrick, Kaszyński Piotr, Chrostowska Anna
Université de Pau et des Pays de l'Adour, E2S UPPA, CNRS, IPREM, 64000, UMR 5254, Pau, France.
Faculty of Chemistry, University of Łódź, Tamka 12, 91-403 Łódź, Poland.
J Phys Chem A. 2020 Nov 25;124(47):9777-9782. doi: 10.1021/acs.jpca.0c07900. Epub 2020 Nov 16.
Fusion of benzene, naphthalene, and phenalene rings with the D ring of the planar Blatter radical leads to extension of the π-system and increased spin delocalization. The effect of this π-extension and the position of the ring fusion on the electronic structure of the radicals was investigated by UV-photoelectron spectroscopy and DFT CAM-B3LYP/6-311G(d,p) method. The experimental data obtained for 3 out of 8 derivatives were correlated with DFT-derived ionization energies.
苯环、萘环和苊烯环与平面布拉特自由基的D环融合会导致π体系的扩展和自旋离域的增加。通过紫外光电子能谱和DFT CAM-B3LYP/6-311G(d,p)方法研究了这种π扩展以及环融合位置对自由基电子结构的影响。对8种衍生物中的3种获得的实验数据与DFT推导的电离能相关联。
