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Articles 1 - 7 of 7
Full-Text Articles in Physical Sciences and Mathematics
Chalcogen Bonds In Complexes Of Soxy (X, Y = F, Cl) With Nitrogen Bases, Luis Miguel Azofra, Ibon Alkorta, Steve Scheiner
Chalcogen Bonds In Complexes Of Soxy (X, Y = F, Cl) With Nitrogen Bases, Luis Miguel Azofra, Ibon Alkorta, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
SOF2, SOFCl, and SOCl2 were each paired with a series of N bases. The potential energy surface of the binary complexes were characterized by MP2 calculations with double and triple-ξ basis sets, extrapolated to complete sets. The most stable configurations contained a S···N chalcogen bond with interaction energies as high as 6.8 kcal/mol. These structures are stabilized by a Nlp→σ*(S−Z) electron transfer (Z = O, F, Cl), complemented by Coulombicattraction of N to theσ-hole opposite the Z atom. N···S−F and N···S−Cl chalcogen bonds are stronger than N···S = O interactions.Formation of each chalcogen bond elongates all of the internalcovalent bonds …
Theoretical Triple-Differential Cross Sections Of A Methane Molecule By A Proper-Average Method, Hari Chaluvadi, C. G. Ning, Don H. Madison
Theoretical Triple-Differential Cross Sections Of A Methane Molecule By A Proper-Average Method, Hari Chaluvadi, C. G. Ning, Don H. Madison
Physics Faculty Research & Creative Works
For the last few years, our group has calculated cross sections for electron-impact ionization of molecules using the molecular three-body distorted-wave approximation coupled with the orientation-averaged molecular orbital (OAMO) approximation. This approximation was very successful for calculating ionization cross sections for hydrogen molecules and to a lesser extent nitrogen molecules. Recently we used the approximation to calculate single ionization cross sections for the 1t2 state of methane (CH4) and we found major discrepancies with the experimental data. Here we investigate the validity of the OAMO approximation by calculating cross sections that have been properly averaged over all …
Collective Librations Of Water Molecules In The Crystal Lattice Of Rubidium Bromide: Experiment And Simulation, L M. Lepodise, J Horvat, Roger A. Lewis
Collective Librations Of Water Molecules In The Crystal Lattice Of Rubidium Bromide: Experiment And Simulation, L M. Lepodise, J Horvat, Roger A. Lewis
Josip Horvat
Terahertz spectroscopy of RbBr reveals four prominent absorption lines at room temperature and a further 15 lines at 10 K. Via density-functional-theory (DFT) numerical modelling using the PBE0 hybrid GGA functional, all the absorptions are identified as correlated librations of water molecules in the RbBr lattice. Each libration mode is a combination of rocking, wagging and twisting motions of the water molecules. The number of libration lines and numerical modelling show that the C2v symmetry of water in RbBr is broken. Our modelling shows that the distribution of libration amplitudes and phases for different water molecules in the RbBr unit …
On Toroidal Knots, Chirality, And Molecules, Ramiro Garza
On Toroidal Knots, Chirality, And Molecules, Ramiro Garza
Theses and Dissertations - UTB/UTPA
The inspiration for this thesis came from two sources: the book When topology meets chemistry: a topological look at molecular chirality, by Erica Flapan [7], which discusses topologically interesting molecules; and the paper All toroidal embeddings of polyhedral graphs in 3-space are chiral, by T. Castle et al., which proves that toroidal embeddings of polyhedra are chiral. Their proof is examined in detail. A possible application of this work, as discussed by the team, would be in molecules which have the structure of a toroidal polyhedral embedding. Various methods of seeking such an example are attempted and discussed.
Organic Bionics: Molecules, Materials And Medical Devices, Gordon G. Wallace, Simon E. Moulton
Organic Bionics: Molecules, Materials And Medical Devices, Gordon G. Wallace, Simon E. Moulton
Gordon Wallace
The uses of bionic devices that can improve the quality of human life are presented. Significant among them are the bionic ear or the bionic eye which has helped to regain use of important sensory organs. Bionics is the use of a biological entity and electronic devices that are put together to create the required implant.
Interaction Between The Broad-Lined Type Ic Supernova 2012ap And Carriers Of Diffuse Interstellar Bands, Dan Milisavljevic, Raffaella Margutti, Kyle N. Crabtree, Jonathan B. Foster, Alicia M. Soderberg, Robert A. Fesen, Jerod T. Parrent
Interaction Between The Broad-Lined Type Ic Supernova 2012ap And Carriers Of Diffuse Interstellar Bands, Dan Milisavljevic, Raffaella Margutti, Kyle N. Crabtree, Jonathan B. Foster, Alicia M. Soderberg, Robert A. Fesen, Jerod T. Parrent
Dartmouth Scholarship
Diffuse interstellar bands (DIBs) are absorption features observed in optical and near-infrared spectra that are thought to be associated with carbon-rich polyatomic molecules in interstellar gas. However, because the central wavelengths of these bands do not correspond to electronic transitions of any known atomic or molecular species, their nature has remained uncertain since their discovery almost a century ago. Here we report on unusually strong DIBs in optical spectra of the broad-lined Type Ic supernova SN 2012ap that exhibit changes in equivalent width over short ( 30 days) timescales. The 4428 Å and 6283 Å DIB features get weaker with …
Analysis Of Localized Diabatic States Beyond The Condon Approximation For Excitation Energy Transfer Processes, Ethan Alguire, Shervin Fatehi, Yihan Shao, Joseph E. Subotnik
Analysis Of Localized Diabatic States Beyond The Condon Approximation For Excitation Energy Transfer Processes, Ethan Alguire, Shervin Fatehi, Yihan Shao, Joseph E. Subotnik
Chemistry Faculty Publications and Presentations
In a previous paper [Fatehi, S.; et al. J. Chem. Phys. 2013, 139, 124112], we demonstrated a practical method by which analytic derivative couplings of Boys-localized CIS states can be obtained. In this paper, we now apply that same method to the analysis of triplet–triplet energy transfer systems studied by Closs and collaborators [Closs, G. L.; et al. J. Am. Chem. Soc.1988, 110, 2652]. For the systems examined, we are able to conclude that (i) the derivative coupling in the BoysOV basis is negligible, and (ii) the diabatic coupling will likely change little over the configuration space explored …