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Full-Text Articles in Social and Behavioral Sciences
Spectroscopic And Computational Study Of Β-Ethynylphenylene Substituted Zinc And Free-Base Porphyrins, John C. Earles, Keith C. Gordon, Adam W. I Stephenson, Ashton C. Partridge, David L. Officer
Spectroscopic And Computational Study Of Β-Ethynylphenylene Substituted Zinc And Free-Base Porphyrins, John C. Earles, Keith C. Gordon, Adam W. I Stephenson, Ashton C. Partridge, David L. Officer
Faculty of Science - Papers (Archive)
A series of tetraphenylporphyrins appended at the β-pyrrolic position with an ethynylphenylene- or ethynylpyridine-substituent have been subjected to spectroscopic and density functional theory (DFT) analyses. The mean absolute deviation between corresponding experimental and DFT-derived vibrational spectra is up to 10.2 cm -1, suggesting that the DFT B3LYP/6-31G(d) method provides an accurate model of the β-substituted porphyrin systems. The configuration interactions that give rise to prominent electronic absorptions have been calculated using time-dependant DFT (TD-DFT) and have been rationalized with reference to the energy and topology of DFT calculated molecular orbitals. As the electron withdrawing capacity of the β-substituent increases the …
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
Faculty of Science - Papers (Archive)
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. …
How Well Do Predators Adjust To Climate-Mediated Shifts In Prey Distribution? A Study On Australian Water Pythons, Beata Ujvari, Rick Shine, Thomas Madsen
How Well Do Predators Adjust To Climate-Mediated Shifts In Prey Distribution? A Study On Australian Water Pythons, Beata Ujvari, Rick Shine, Thomas Madsen
Faculty of Science - Papers (Archive)
Climate change can move the spatial location of resources critical for population viability, and a species resilience to such changes will depend upon its ability to flexibly shift its activities away from no-longer-suitable sites to exploit new opportunities. Intuition suggests that vagile predators should be able to track spatial shifts in prey availability, but our data on water pythons (Liasis fuscus) in tropical Australia suggest a less encouraging scenario. These pythons undergo regular long-range (to .10 km) seasonal migrations to follow flooding-induced migrations by their prey (native dusky rats, Rattus colletti ). However, when an extreme flooding event virtually eliminated …