This report investigates homoleptic iron(II) complexes of thiazolinyl analogues chiral PyBox tridentate ligands: 2,6-bis(4-phenyl-4,5-dihydrothiazol-2-yl)pyridine (L1Ph), 2,6-bis(4-isopropyl-4,5-dihydrothiazol-2-yl)pyridine (L1iPr), and 2,6-bis(4-tert-butyl-4,5-dihydrothiazol-2-yl)pyridine (L1t-Bu). Crystallographic data imply the larger more flexible rings reduce steric clashes between R subst...

Conformational restriction is a useful approach for ligand design in organic and medicinal chemistry. This manuscript reports the facile synthesis and in silico conformational analysis of two new diastereomeric [3.2.2]-3-azabicyclic, two new [3.2.1]-3-aza-8-oxy-bicyclic and one new [3.2.1]-3-azabicyclic diamine scaffolds. A conformational analysis of these structures along with calculation of c...

Photodynamic Therapy (PDT) is a well known treatment for neoplastic diseases that requires a combined action of a photosensitizer (PS), light-sensitive chemical compound, and a light source. When irradiated, a photosensitizer can be promoted to excited states and induce the formation of reactive oxygen species (ROS) such as singlet oxygen (O2) [1]. ROS has a cytotoxic action over neighboring bi...

Complexes of Ruthenium (II and III) have attracted the interest of the scientific community as potential antitumor drugs, thanks to their low toxicity and ability to overcome drug resistance [1]. Although Ru metallodrugs exhibit antitumor activity in both oxidation states, the Ru (III) metal ion is likely to be reduced to Ru (II) in vivo. In this way, Ru (III) complexes would act as a prodrug, ...

Considering the recent developments in photophysics and photochemistry, particularly on the areas of Solar Cells, OLEDs, artificial photosynthesis and photodynamic therapy, the need for an efficient theoretical method capable of predicting the dynamics of excited states is ever more pressing. Much has been done in solving the time-independent Schrödinger equation, but for relevant predictions o...

The nanoporous and tunable nature of metal− organic frameworks (MOFs) has made them promising adsorbents for water adsorption applications such as water harvesting and adsorptive heat pumps. In these applications, water adsorption properties in MOFs play a crucial role. However, understanding their structural defects and how defects influence adsorption thermodynamics remains limited to date. I...

Environmental theoretical calculation aims to use computer simulation assist in solving environmental problems. Herein, we present the guiding principles of for non-periodic systems. A summary is given recent progress towards reveal degradation/transformation mechanisms contaminants reactions. ‘Beyond experiment’ has been gradually accepted as a general concept chemistry discipline. As and scie...

•A conformation-adaptive fluorophore is reversibly modulated in [2]catenanes•The mechanically interlocked structure enables a robust fluorescent molecular switch•Two modulation modes, including wavelength and intensity, can be programmed Developing systems with tunability plays an important role many practical applications such as sensors, photo-electric devices, imaging, display devices. Learn...

Open AccessCCS ChemistryRESEARCH ARTICLE10 May 2022Topological Defects Induced High-Spin Quartet State in Truxene-Based Molecular Graphenoids Can Li†, Yu Liu†, Yufeng Fu-Hua Xue, Dandan Guan, Yaoyi Li, Hao Zheng, Canhua Liu, Jinfeng Jia, Pei-Nian Deng-Yuan Li and Shiyong Wang Li† *Corresponding authors: E-mail Address: [email protected] Key Laboratory of Artificial Structures Quantum Control, M...