Related Experiment Video
Updated: Jun 5, 2025
Controlling the Size, Shape and Stability of Supramolecular Polymers in Water
Published on: August 2, 2012
Stacking interactions in stabilizing supramolecular assembly of M[9C]2M complexes: dynamic stability with remarkable
Atazaz Ahsin1,2, Aamna Qamar3,2, Sadegh Kaviani4
1Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China. ahsin@iccas.ac.cn.
Abstract:
Continual attempts have been made to discover excellent nonlinear optical (NLO) materials. Here, we investigate the role of stacking interactions and van der Waals forces in the designed parallel stacked complexes M[9C]2M (where M = Li, Na, K, Be, Mg, and Ca) using various quantum chemical and molecular dynamics methods. The thermodynamic stability of the present complexes is also revealed by the computed interaction energy, enthalpy of formation, and Gibbs free energy of formation (ΔGf). Molecular dynamics simulations were performed at room temperature to determine the stability of the dimer formation and their complexes. Alkali metals act as a more prominent source of excess electrons at long-range interaction distances. Charge decomposition analysis (CDA) and natural bonding orbital (NBO) analyses suggest excellent charge transfer in the alkalide complexes. In this series, Li[9C]2Li exhibits an excellent hyperpolarizability response up to 2.3 × 106 a.u., while Ca[9C]2Ca performs well in alkaline-earth metal complexes. The NLO response is mostly influenced by the alkalide and earthide characteristics. Dynamic NLO features were computed at externally applied frequencies. Scattering first hyperpolarizability (βHRS) and its associated components were also measured. The effect of solvents on hyperpolarizability is also considered. The quantum theory of atoms in molecules (QTAIM) and NCI are employed to investigate the bonding nature and vdW forces in addition to stacking interactions. TD-DFT and vibrational studies are also performed. We aim for this research to pave the way for the innovative strategies in designing supramolecular assemblies tailored for NLO applications.
More Related Videos
09:34Synthesis of Information-bearing Peptoids and their Sequence-directed Dynamic Covalent Self-assembly
Published on: February 6, 2020
06:35Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Related Concept Videos
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...
02:30Stability of Substituted Cyclohexanes
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
01:09Complexation Equilibria: Factors Influencing Stability of Complexes
01:13¹H NMR: Complex Splitting
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
02:42Valence Bond Theory
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...