Our experimental and computational results demonstrate an unusual electrophilicity of oxalic acid, the simplest dicarboxylic acid. The monomer is characterized by an adiabatic electron affinity and electron vertical detachment energy of 0.72 and 1.08 eV (±0.05 eV), respectively. The electrophilicity results primarily from the bonding carbon-carbon interaction in the singly occupied molecular or...

Anion photoelectron spectra are presented for the halide-acetylene complexes, X– · · · C2H2 where X = Cl, Br, and I. Electron binding energies are determined to be 4.1, 3.8 and 3.4 eV respectively. Results from CCSD(T) calculations are presented for the neutral halogen-acetylene complexes. Two minima are predicted corresponding to a linear C∞v and T-shaped C2v geometry, with the T-shaped geomet...

Resonance Raman spectra were acquired for thiophene in cyclohexane solution with 239.5 and 266 nm excitation wavelengths that were in resonance with ∼240 nm first intense absorption band. The spectra indicate that the Franck-Condon region photodissociation dynamics have multidimensional character with motion mostly along the reaction coordinates of six totally symmetry modes and three nontotall...

The geometry change of 5-cyanoindole upon electronic excitation from the ground to the lowest excited singlet state has been determined from a combined fit of the rotational constant changes upon excitation and the vibronic intensities in various fluorescence emission spectra using the Franck-Condon principle. The so determined geometry change is compared to the results of ab initio calculation...

We investigated the inner-sphere reorganization of ferrocene ((Cp) 2Fe ( n+ )) and tris(2,2'-bipyridine) iron ((bpy) 3Fe ( n+ )) in a single-molecule-transistor geometry. In (Cp) 2Fe ( n+ ) ( n = 0 and 1), almost no vibrations were excited during single-electron transport, whereas in (bpy) 3Fe ( n+ ) ( n = 1, 2, and 3), many distinct vibrations appeared, consistent with its larger reorganizatio...

School of Chemistry F11, The University o [email protected] Department of Material and Life Science, University, Suita, Osaka 565-0871, Japan. E Department of Chemistry and Nano Scienc 750, Korea Faculty of Science and Engineering, Meijo U International Centre for Quantum and M 200444, Shanghai, China. E-mail: reimers@ School of Mathematical and Physical Scien 2007, NSW, Australia....

Laser induced electronic excitations that spontaneously emit photons and decay directly to the initial ground state (``optical cycling transitions'') are used in quantum information precision measurement for initialization readout. To extend this primarily atomic technique large, organic compounds, we theoretically investigate optical of alkaline earth phenoxides their functionalized derivative...