Designed Synthesis and Crystallization of Isomorphic Molecular Gyroscopes with Cell-like Bilayer Self-Assemblies

Abstract

Two molecular rotors featuring pyridine and fluorobenzene rings as polar rotators and 9-octylfluorenyl stators were synthesized. Their crystal structures were established through SXRD techniques, crystallizing in the monoclinic chiral P21 space group. The supramolecular assemblies of both isomorphs showed an orientation of static dipoles through the crystal lattice and the formation of intriguing 2D layers that resemble cell membranes, a typical example of an amphidynamic system. Small activation energies and the modulation of the first-order hyperpolarizabilities of these compounds as a function of rotational dynamics were revealed through DFT computations at the CAM-B3LYP/​M06-2X/​cc-pVDZ level of theory and correlated with a potential use of these materials as photonic switches.

Molecular modelling, spectroscopic characterization and nonlinear optical analysis on N-Acetyl-DL-methionine

“…The excitation energies for the title molecule calculated by B3LYP and HSEH1PBE levels in conjunction with 6-311++G(d,p) basis set were compared with the experimental emission spectrum. These levels were found to predict energies accurately, with differences between the experimental and computed excitations below the usually accepted threshold of 0.3 eV [10]. Additionally, considering that the HOMO-LUMO energy gap obtained by experimental and DFT levels are very close to each other, it will be easily understood that the selection of DFT levels is correct.…”

Development of an antimicrobial and antioxidant hydrogel/nano-electrospun wound dressing

“…Spin-unrestricted Hartree-Fock (UHF) quantum chemical computations were performed within the framework of the Density Functional Theory (DFT) through the Gaussian-09 soware package, 37 using the M06-2X functional combined with the triple-z 6-311++G(d,p) polarized basis set, 28 to take into account non-covalent interactions, for which meta-GGA functionals usually outperform many other hybrid functionals. 38,39 Water solvation effects were incorporated through the Polarizable Continuum Model (PCM). 40 We used a large basis set comprising diffuse functions, as their inclusion usually improves the reliability of the quantum chemical description for open-shell and anionic systems.…”

Altereporenes A–E, five epoxy octa-hydronaphthalene polyketides produced by an endophytic fungusAlternariasp. YUD20002

“…These conformers were further optimized by the density functional theory (DFT) using Gaussian 09 at the B3LYP/ 6-31g (d, p) level. 28,29 The solvent effects of the methanol solution were taken into account using the polarizable continuum model (PCM). The stable conformers (5 kcal mol À1 energy threshold) obtained were submitted to ECD calculation at the B3LYP/6-31g (d, p) level.…”