Related Experiment Video
Updated: Aug 13, 2025
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Transition metalides based on facially polarized all-cis-1,2,3,4,5,6-hexafluorocyclohexane - a new class of high
1Department of Chemistry, COMSATS University, Abbottabad Campus, KPK, 22060, Pakistan. khurshid@cuiatd.edu.pk.
Abstract:
Continuous attempts are being made to discover new approaches to design materials with extraordinary nonlinear optical responses. Herein, for the first time, we report the geometric, electronic, and nonlinear optical properties of novel Janus transition metalides AM-J-TM (where AM = Li, Na and K, and TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) containing alkali metals as a source of excess electrons for transition metals to generate metalides. The Janus organic complexant used for the study is all cis 1,2,3,4,5,6-hexafluorocyclohexane F6C6H6 (J). These complexes contain the unique involvement of alkali metals (AM = Li, Na and K) as a source of excess electrons, which significantly affects the hyperpolarizability values of the resulting transition metalides. The NBO analysis reveals the charge transfer from alkali metals to the transition metals, thereby confirming the metalide behavior of the complexes. Moreover, the metalide nature of these complexes is validated through frontier molecular orbital (FMO) analysis. The values of interaction energies, vertical ionization potential (VIP) and vertical electron affinity (VEA) illustrate the stability of the metalide complexes. Ultimately, the hyperpolarizability values confirm the excellent nonlinear optical response of the designed transition metalides. The remarkable static first hyperpolarizability (β0) response up to 4 × 108 a.u. is observed for complexes of vanadium. Similarly, the complexes of AM-J-Mn and Li/Na-J-Sc show significantly high NLO response. These compounds besides providing a new entry into excess electron compounds will also pave the way for the design and synthesis of further novel NLO materials.
More Related Videos
09:45Accessing Valuable Ligand Supports for Transition Metals: A Modified, Intermediate Scale Preparation of 1,2,3,4,5-Pentamethylcyclopentadiene
Published on: March 20, 2017
10:33An Electrochemical Cholesteric Liquid Crystalline Device for Quick and Low-Voltage Color Modulation
Published on: February 27, 2019
Related Concept Videos
02:37Disubstituted Cyclohexanes: cis-trans Isomerism
In cyclohexane, the substituents can occupy different positions generating distinct isomers....
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...
01:18Aromatic Hydrocarbon Cations: Structural Overview
Removing one hydrogen from the intervening CH2 group...
02:52Stereoisomerism
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:58Properties of Transition Metals