Structurally Characterised New Twisted Conformer for Cyclen, Controlled by Metal ion Complexation as Seen in NiII and CuII Complexes with halides and pseudohalides

Serendipitous self-assembly is a potential approach in achieving structurally versatile and unexpected solids with chosen metal-ligand combinations. Cyclen (1,4,7,10-tetraazacyclododecane) is an interesting flexible molecule, well explored for biological and material...

A photosensitizer with conformational restriction for enhanced photodynamic therapy

A rigidly hemicyanine CSZ-J and a flexible molecule ESZ-J were synthesized. In particularly, the conformationally restrained CSZ-J had higher fluorescence quantum yields, longer fluorescence lifetimes and higher triplet state quantum...

A flexible-molecule force field to model and study hexanitrohexaazaisowurtzitane (CL-20) – polymorphism under extreme conditions

The quantum-chemistry based force field developed by Smith and Bharadwaj is transferred to hexanitrohexaazaisowurtzitane (CL20), revealing pressure-induced alterations of ε-CL20.

Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: the case of (S)-1-indanol

Vibrational circular dichroism spectra of (S)-1-indanol in DMSO and CCl4 are described by cluster-in-the-bulk static calculations and first principles molecular dynamics.