Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase† †Electronic supplementary information (ESI) available: Details of molecular motor synthesis and NMR data; geometrical data of optimised structures used in computational chemistry calculations; natural orbitals of the active space used in state-averaged CASSCF calculations. See DOI: 10.1039/c7sc01997a Click here for additional data file.

Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase.

Light-driven molecular motors derived from chiral overcrowded alkenes are an important class of compounds in which sequential photochemical and thermal rearrangements result in unidirectional rotation of one part of the molecule with respect to another. Here, we employ anion photoelectron spectroscopy to probe the electronic structure and dynamics of a unidirectional molecular rotary motor anio...

Inner-sphere vs. outer-sphere reduction of uranyl supported by a redox-active, donor-expanded dipyrrin† †Electronic supplementary information (ESI) available: General procedures, synthetic details, NMR spectra, EPR spectra, IR spectra, electronic absorption and emission spectra, voltammetric data, X-ray crystallographic data, computational details and optimised geometries. CCDC 1446511, 1446512 and 1507634. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc02912d Click here for additional data file. Click here for additional data file.

EaStCHEM School of Chemistry, The Unive David Brewster Road, Edinburgh, EH9 3FJ, [email protected] LPCNO, INSA, Université de Toulouse, 13 cedex 4, France Centre for Radiochemisty Research, Sch Manchester, Oxford Road, Manchester, M13 WestCHEM School of Chemistry, University † Electronic supplementary information synthetic details, NMR spectra, EPR spe and emission spectra, voltammetric computati...

Quantum Chemical Modeling of 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea: Molecular structure, NMR, FMO, MEP and NBO analysis based on DFT calculations

In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compo...

A crystalline sponge based on dispersive forces suitable for X-ray structure determination of included molecular guests† †Electronic supplementary information (ESI) available: Synthesis of macrocycle 3 together with characterization data. TGA and DSC traces. CIF files of all structures. Computational details and additional calculations. CCDC 1012389–1012397 and 1063714. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc01838b Click here for additional data file. Click here for additional data file.

The IPEA dilemma in CASPT2† †Electronic supplementary information (ESI) available: Original data (Table S1) and additional comments for the literature survey; note on symmetry (Table S2), geometries (Table S3), data (Tables S4–S6) and comments (Section S2) for calculations on di-/triatomic molecules; results (Tables S7–S25) and comments (Section S3) for calculations on the organic molecular data set. See DOI: 10.1039/c6sc03759c Click here for additional data file.

S2 CASPT2/CASSCF vs. FCI Benchmark S20 S2.1 Computational Details . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . S20 S2.2 Closed-Shell vs. Open-Shell Characterization . . . . . . . . . . . . . . . . . . . S21 S2.3 Ground State Geometries of Diand Triatomic Molecules . . . . . . . . . . . . S23 S2.4 Excited State Energies of Diand Triatomic Molecules . . . . . . . . . . . . . . ...