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Attachment Of Molecular Hydrogen To An Isolated Boron Cation: An Infrared And Ab Initio Study, Viktoras Dryza, Berwyck L. J Poad, Evan J. Bieske
Attachment Of Molecular Hydrogen To An Isolated Boron Cation: An Infrared And Ab Initio Study, Viktoras Dryza, Berwyck L. J Poad, Evan J. Bieske
Berwyck L. J. Poad
Structural properties of the B+−H2 electrostatic complex are investigated through its rotationally resolved infrared spectrum in the H−H stretch region (3905−3975 cm−1). The spectrum, which was obtained by monitoring B+ photofragments while the IR wavelength was scanned, is consistent with the complex having a T-shaped structure and a vibrationally averaged intermolecular separation of 2.26 Å, which decreases by 0.04 Å when the H2 subunit is vibrationally excited. The H−H stretch transition of B+−H2 is red-shifted by 220.6 ± 1.5 cm−1 from that of the free H2 molecule, much more than for other dihydrogen complexes with comparable binding energies. Properties of …
Properties Of The B+-H2 And B+-D2 Complexes: A Theoretical And Spectroscopic Study, B L. J Poad, V Dryza, A A. Buchachenko, J Kos, E J. Bieske
Properties Of The B+-H2 And B+-D2 Complexes: A Theoretical And Spectroscopic Study, B L. J Poad, V Dryza, A A. Buchachenko, J Kos, E J. Bieske
Berwyck L. J. Poad
The rotationally resolved infrared spectrum of the B+-D2 ion-neutral complex is recorded in the D-D stretch vibration region (2805–2875 cm−1) by detecting B+ photofragments. Analysis of the spectrum confirms a T-shaped equilibrium geometry for the B+-D2 complex with a vibrationally averaged intermolecular bond length of 2.247 Å, around 0.02 Å shorter than for the previously characterised B+-H2 complex [V. Dryza, B. L. J. Poad, and E. J. Bieske, J. Am. Chem. Soc. 130, 12986 (2008)10.1021/ja8018302]. The D-D stretch band centre occurs at 2839.76 ± 0.10 cm−1, representing a −153.8 cm−1 shift from the Q1(0) transition of the free D2 molecule. …
Rotationally Resolved Infrared Spectrum Of The Na+-D2 Complex: An Experimental And Theoretical Study, Berwyck L. Poad, V Dryza, J Klos, A A. Buchachenko, E J. Bieske
Rotationally Resolved Infrared Spectrum Of The Na+-D2 Complex: An Experimental And Theoretical Study, Berwyck L. Poad, V Dryza, J Klos, A A. Buchachenko, E J. Bieske
Berwyck L. J. Poad
The infrared spectrum of mass-selected Na+-D2 complexes is recorded in the D-D stretch vibration region (2915-2972 cm−1) by detecting Na+ photofragments resulting from photo-excitation of the complexes. Analysis of the rotationally resolved spectrum confirms a T-shaped equilibrium geometry for the complex and a vibrationally averaged intermolecular bond length of 2.461 Å. The D-D stretch band centre occurs at 2944.04 cm−1, representing a −49.6 cm−1 shift from the Q1(0) transition of the free D2 molecule. Variational rovibrational energy level calculations are performed for Na+-D2 utilising an ab initio potential energy surface developed previously for investigating the Na+-H2 complex [B. L. J. …
Spectroscopic Study Of The Benchmark Mn+-H2 Complex, Viktoras Dryza, Berwyck L. J Poad, Evan J. Bieske
Spectroscopic Study Of The Benchmark Mn+-H2 Complex, Viktoras Dryza, Berwyck L. J Poad, Evan J. Bieske
Berwyck L. J. Poad
We have recorded the rotationally resolved infrared spectrum of the weakly bound Mn+-H2 complex in the H-H stretch region (4022-4078 cm(-1)) by monitoring Mn+ photodissociation products. The band center of Mn+-H2, the H-H stretch transition, is shifted by -111.8 cm(-1) from the transition of the free H2 molecule. The spectroscopic data suggest that the Mn+-H2 complex consists of a slightly perturbed H2 molecule attached to the Mn+ ion in a T-shaped configuration with a vibrationally averaged intermolecular separation of 2.73 A. Together with the measured Mn+...H2 binding energy of 7.9 kJ/mol (Weis, P.; et al. J. Phys. Chem. A 1997, …