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- Density functional theory (2)
- 10-Dihydrobenzo(a)pyrene-7(8H)-one; 7 (1)
- 10-Tetrahydrobenzo(a)pyrene; FT-IR assignments; FT–Raman; Density functional theory; Molecular structure; UV–vis (1)
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Articles 1 - 6 of 6
Full-Text Articles in Physical Sciences and Mathematics
Vibrational And Electronic Spectra Of 9, 10-Dihydrobenzo (A) Pyren-7 (8h)-One And 7, 8, 9, 10-Tetrahydrobenzo (A) Pyrene: An Experimental And Computational Study [Abstract], Kefa Karimu Onchoke, Prabir K. Dutta, Matthew Parks, Mireya Martinez
Vibrational And Electronic Spectra Of 9, 10-Dihydrobenzo (A) Pyren-7 (8h)-One And 7, 8, 9, 10-Tetrahydrobenzo (A) Pyrene: An Experimental And Computational Study [Abstract], Kefa Karimu Onchoke, Prabir K. Dutta, Matthew Parks, Mireya Martinez
Faculty Publications
No abstract provided.
Experimental And Theoretical Study Of Vibrational Spectra Of 3-Nitrofluoranthene [Abstract], Kefa Karimu Onchoke, Matthew Parks
Experimental And Theoretical Study Of Vibrational Spectra Of 3-Nitrofluoranthene [Abstract], Kefa Karimu Onchoke, Matthew Parks
Faculty Publications
No abstract provided.
Photosensitizer Drug Delivery Via An Optical Fiber, Matibur Zamadar, Goutam Ghosh, Adaic Kapillai Mahendran, Mihaela Minnis, Bonnie I. Kruft, Ashwini Ghogare, David Aebisher, Alexander Greer
Photosensitizer Drug Delivery Via An Optical Fiber, Matibur Zamadar, Goutam Ghosh, Adaic Kapillai Mahendran, Mihaela Minnis, Bonnie I. Kruft, Ashwini Ghogare, David Aebisher, Alexander Greer
Faculty Publications
: An optical fiber has been developed with a maneuverable miniprobe tip that sparges O2 gas and photodetaches pheophorbide (sensitizer) molecules. Singlet oxygen is produced at the probe tip surface which reacts with an alkene spacer group releasing sensitizer upon fragmentation of a dioxetane intermediate. Optimal sensitizer photorelease occurred when the probe tip was loaded with 60 nmol sensitizer, where crowding of the pheophorbide molecules and self-quenching were kept to a minimum. The fiber optic tip delivered pheophorbide molecules and singlet oxygen to discrete locations. The 60 nmol sensitizer was delivered into petrolatum; however, sensitizer release was less efficient in …
Dft/Td-Dft Investigation Of Optical Absorption Spectra, Electron Affinities, And Ionization Potentials Of Mono-Nitrated Benzanthrones [Abstract], Kefa Karimu Onchoke
Dft/Td-Dft Investigation Of Optical Absorption Spectra, Electron Affinities, And Ionization Potentials Of Mono-Nitrated Benzanthrones [Abstract], Kefa Karimu Onchoke
Faculty Publications
No abstract provided.
Incremental Binding Energies Of Gold (I) And Silver (I) Thiolate Clusters, Brian M. Barngrover, Christine M. Aikens
Incremental Binding Energies Of Gold (I) And Silver (I) Thiolate Clusters, Brian M. Barngrover, Christine M. Aikens
Faculty Publications
Density functional theory is used to find incremental fragmentation energy, overall dissociation energy, and average monomer fragmentation energy of cyclic gold(I) thiolate clusters and anionic chain structures of gold(I) and silver(I) thiolate clusters as a measure of the relative stability of these systems. Two different functionals, BP86 and PBE, and two different basis sets, TZP and QZ4P, are employed. Anionic chains are examined with various residue groups including hydrogen, methyl, and phenyl. Hydrogen and methyl are shown to have approximately the same binding energy, which is higher than phenyl. Gold–thiolate clusters are bound more strongly than corresponding silver clusters. Lastly, …
Electron And Hydride Addition To Gold (I) Thiolate Oligomers: Implications For Gold–Thiolate Nanoparticle Growth Mechanisms, Brian M. Barngrover, Christine M. Aikens
Electron And Hydride Addition To Gold (I) Thiolate Oligomers: Implications For Gold–Thiolate Nanoparticle Growth Mechanisms, Brian M. Barngrover, Christine M. Aikens
Faculty Publications
Electron and hydride addition to Au(I):SR oligomers is investigated using density functional theory. Cyclic and chain-like clusters are examined in this work. Dissociation to Au– ions and Aun(SR)n+1– chains is observed after 2–4 electrons are added to these systems. The free thiolate (SR–) is rarely produced in this work; dissociation of Au– is preferred over dissociation of SR–. Electron affinities calculated in gas phase, toluene, and water suggest that the electron addition process is unlikely, although it may be possible in polar solvents. In contrast, hydride addition to Au(I):SR …