caa a22 4500 605512884 CHVBK 20210128100657.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1007/s00894-015-2750-x doi (NATIONALLICENCE)springer-10.1007/s00894-015-2750-x Superalkali atoms bonding to the phenalenyl radical: structures, intermolecular interaction and nonlinear optical properties [Elektronische Daten] [Sa Chen, Hong-Liang Xu, Shi-Ling Sun, Liang Zhao, Zhong-Min Su] Due to unpaired electrons, both radicals and superalkali are investigated widely. In this work, two interesting complexes (Li3O-PLY and Li3-PLY) were constructed by phenalenyl radical and superalkali atoms. Why are they interesting? Firstly, for Li3O-PLY and Li3-PLY, although the charge transfer between superalkali atoms and PLY is similar, the sandwich-like charge distribution for Li3O-PLY causes a smaller dipole moment than that of Li3-PLY. Secondly, their UV-vis absorption show that the maximum wavelengths for Li3O-PLY and Li3-PLY display a bathochromic shift compared to PLY. Moreover, Li3-PLY has two new peaks at 482 and 633nm. Significantly, the β 0 values of Li3-PLY (4943-5691 a.u.) are much larger than that of Li3O-PLY (225-347 a.u.). Further, the β HRS values of Li3O-PLY decrease slightly while β HRS of Li3-PLY increase dramatically with increasing frequency. It is our expectation that these results might provide beneficial information for theoretical and experimental studies on complexes with superalkali and PLY radicals. Graphical Abstract Two interesting complexes (Li3O-PLY and Li3-PLY) were constructed by phenalenyl radical and superalkali atoms. We explore their structures, Wiberg bond indices, interaction energies and the static first hyperpolarizabilities (β 0). The β 0 values of Li3-PLY (4943-5691 a.u.) were much larger than those of Li3O-PLY (225-347 a.u.). Springer-Verlag Berlin Heidelberg, 2015 Superalkali nationallicence Radical nationallicence Interaction energy nationallicence First hyperpolarizability nationallicence UV-vis absorption nationallicence Chen Sa Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut Xu Hong-Liang Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut Sun Shi-Ling Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut Zhao Liang Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut Su Zhong-Min Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-8 1610-2940 21:8<1 2015 21 894 https://doi.org/10.1007/s00894-015-2750-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2750-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chen Sa Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut NATIONALLICENCE 700 1- Xu Hong-Liang Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut NATIONALLICENCE 700 1- Sun Shi-Ling Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut NATIONALLICENCE 700 1- Zhao Liang Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut NATIONALLICENCE 700 1- Su Zhong-Min Institute of Functional Materials Chemistry, Faculty of Chemistry, Northeast Normal University, 130024, Changchun, Jilin, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/8(2015-08-01), 1-8 1610-2940 21:8<1 2015 21 894