Related Experiment Video
Updated: Apr 24, 2026
Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
Published on: June 28, 2018
The Effect of the different spin multiplicity on nonlinear optical properties of lithium decahydroborate dimers
Yong Li1, Hong-Liang Xu, Rong-Lin Zhong
1Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, Jilin, People's Republic of China.
Abstract:
In 2009, an innovative type of lithium decahydroborate (Li@B(10)H(14)) complex with a basketlike complexant of decaborane (B(10)H(14)) was designed and studied. Theoretical investigation is very important for designing high-performance nonlinear optical (NLO) materials. In the present work, an unusual Li@B(10)H(14) dimer with different spin multiplicities was designed theoretically to explore the influence of the spin multiplicity on NLO properties: 1 (triplet), 2 (open-shell singlet) and 3 (singlet). Interestingly, the results show that the intersection angle (between cage A and cage A') follows the order of 1 (13.71°) > 2 (1.65°) > 3 (0°). As a result, the first hyperpolarizability (β(tot)) value follows the order of 1 (19,129 a.u.) < 2 (35,992 a.u.) < 3 (77,660 a.u.). Additionally, 1, 2 and 3 of λ(max) shows an apparent red shift with three spin multiplicities in the absorption spectrum. The results of this work can be expected to provide useful information for designing high-performance NLO materials based on decaborane.
Related Concept Videos
02:42Valence Bond Theory
01:08Spin–Spin Coupling Constant: Overview
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
03:02Colors and Magnetism
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
03:51Molecular Orbital Theory II
01:20Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
01:22Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the...