Computational Insights Into the Influence of Substitution Groups on the Inclusion Complexation of β-Cyclodextrin

Abstract

Cyclodextrins (CDs) and their derivatives have good prospects in soil remediation application due to their ability to enhance the stability and solubility of low water-soluble compounds by inclusion performance. To investigate the effect of different structural properties of cyclodextrin and its derivatives on the inclusion complexation, molecular dynamic (MD) simulations were performed on the inclusion complexes formed by three kinds of CDs with polycyclic aromatic hydrocarbons (PAHs). Based on neutral β-CD, the other two CDs were modified by introducing substitutional groups, including 2-hydroxypropyl and sulfonated butyl (SBE) functional groups in the ring structure, called HP-CD and SBE-CD. MD results show that PAH can merely enter into the cavity of SBE–β-CD from its wide rim. The substitutional groups significantly affect the structure of CDs, which may also cause the flipping of the glucose units. However, the substitutional groups can also enlarge the volume of the hydrophobic cavity, resulting in a tight combination with the guest molecules.

Recent Advances on Synthesis of CoCO3 with Controlled Morphologies

“…Yan et al . reported a needle‐like CoCO 3 nanoarrays through a novel one‐step hydrothermal method, which in situ grown on the surface of cloth [39] . SEM characterizations show that CoCO 3 nanoarrays is porosity and consisted of abundant 1D nanowires.…”

“…[36] Gra-Figure 2. (a), [35] (b), [37] (e), [23] (f) [39] and (g): [40] SEM of CoCO 3 nanowires; (c): TEM of CoCO 3 nanowires; [38] (d): SEM and TEM images showing the CoCO 3 nanowires embedded in the reduced graphene oxide 3D network. [8] phene is structurally soft to facilitate the dispersion of CoCO 3 / GA nanocomposites, which can be synthesized by one-step hydrothermal process followed by freeze drying.…”

Mixed Transition Metal Carbonate Hydroxide‐Based Nanostructured Electrocatalysts for Alkaline Oxygen Evolution: Status and Perspectives

“…Figure displays a pie chart of the available reports on the electrocatalytic alkaline OER activities of transition metal carbonate hydroxides to date. [ 55–57,59,60,67–99 ] The present review commences with a general discussion of the electrochemical pathways and mechanism of OER in alkaline media. Subsequently, all the activity‐determining parameters in the OER and comprehensive studies on first‐row transition‐metal‐based multimetallic MTMCHs as OER electrocatalysts are discussed.…”

The High-Effective Catalytic Degradation of Benzo[a]pyrene by Mn-Corrolazine Regulated by Oriented External Electric Field: Insight From DFT Study

“…With the development of modern industry, the use of fossil fuels and discharge of soot, flue gas and industrial wastewater have resulted in serious environmental pollution from polycyclic aromatic hydrocarbons (PAHs) ( Paulik et al, 2016 ; Poater et al, 2018 ; Wu et al, 2018 ; Yan et al, 2021 ). As a representative of carcinogenic PAHs, benzo[a]pyrene (BaP) bearing five fused aromatic rings, which is classified as a Group I “human carcinogen” by the World Health Organization (WHO) International Agency for Research on Cancer IARC (2021) , has caused irreversible damage to air, water and soil ( Lemieux et al, 2015 ; Strobel et al, 2015 ; Roberts et al, 2016 ).…”