This experiment analyzes the possible stable products with their respective energies that are pro... more This experiment analyzes the possible stable products with their respective energies that are produced when the 1-hydroxy-2-propyl cation and 2-hydroxy-1-propyl cation undergo dissociation to become stabilized. This data will then be used to investigate the most likely product. The motivation for this experiment is to further the previously done research on reactions between propene and OH. Propene is abundant in the atmosphere and reacts with OH regularly. Additionally, propene reactions with OH are of interest for alkene based fuel research as this is an important intermediate in many combustion reactions. This experiment will investigate a potential energy surface for both the 1-hydroxy-2-propyl cation and the 2-hydroxy-1-propyl cation. This shall be done through Gaussian computer calculations. Geometries will be optimized and energies calculated for the stable points along the intrinsic reaction coordinate (IRC). These calculations will be performed at two levels of theory: Second Order Møller-Plesset Perturbation Theory (mp2) and the hybrid density functional theory B3LYP. These will be used along with two different basis sets: 6-311++G(d,p) and 6-31g(d,p). The energies of the transition states will be compared with the lowest energies of the cations in the potential energy surface to calculate likely intermediates and the pathways that could not be observed in experiment. The final data can then be used in the continued research of the propene and OH reactions. Furthermore, the potential energy surfaces for these cations could be accessed for other avenues of research to assist in understanding the breakdown of such cations as the ones analyzed here.
As an earth-abundant and inexpensive first-row transition metal, cobalt is a good candidate for t... more As an earth-abundant and inexpensive first-row transition metal, cobalt is a good candidate for the development of water oxidn. catalysts. The (bpy) ₂Co (bpy = 2,2'-bipyridine) mol. motif offers stable and functional electrocatalytic water oxidn., while substituents on the bipyridyl group offer a ready means for attachment to materials. Data are consistent with the Co(II) complex (bpy) ₂Co(NO3)₂ (1-H) serving as an active and robust catalyst in neutral aq. conditions with a catalytic potential (E_(cat)) of 1.3 V vs NHE at a scan rate of 20 mV s⁻¹ in 0.1 M phosphate buffer and an estd. turnover frequency of 40 s⁻¹. A series of (Ybpy)₂CoX₂ complexes (Ybpy = 4,4'-disubstituted bpy ligands with Y = NH₂ or NO₂; X = NO₃ or Cl) were synthesized and tested for electrocatalytic water oxidn. to det. the effect of electron-withdrawing and electrondonating substituents on electrocatalytic activity. Addnl., the diamino-substituted complex (4,4'-NH2bpy)₂Co(NO3)₂ (1-NH₂) serves as an avenue of approach for the functionalization of carbon-based material supports and the development of heterogeneous water oxidn. catalysts. Complex 1-NH₂ was utilized to append the (bpy)₂Co motif to carbon-materials derived from the hydrothermal carbonization (HTC) of monosaccharide starting materials via diazotization. Alternatively, addn. of 4,4'-divinyl-2,2'-bipyridine during the HTC synthesis provided a carbon material with pre-ligated coordination sites, which allowed for direct metalation with simple metal salts such as CoCl₂.bul.6H₂O or CoNO₃.bul.6H₂O
As an earth-abundant and inexpensive first-row transition metal, cobalt is a good candidate for t... more As an earth-abundant and inexpensive first-row transition metal, cobalt is a good candidate for the development of water oxidn. catalysts. The (bpy) ₂Co (bpy = 2,2'-bipyridine) mol. motif offers stable and functional electrocatalytic water oxidn., while substituents on the bipyridyl group offer a ready means for attachment to materials. Data are consistent with the Co(II) complex (bpy) ₂Co(NO3)₂ (1-H) serving as an active and robust catalyst in neutral aq. conditions with a catalytic potential (E_(cat)) of 1.3 V vs NHE at a scan rate of 20 mV s⁻¹ in 0.1 M phosphate buffer and an estd. turnover frequency of 40 s⁻¹. A series of (Ybpy)₂CoX₂ complexes (Ybpy = 4,4'-disubstituted bpy ligands with Y = NH₂ or NO₂; X = NO₃ or Cl) were synthesized and tested for electrocatalytic water oxidn. to det. the effect of electron-withdrawing and electrondonating substituents on electrocatalytic activity. Addnl., the diamino-substituted complex (4,4'-NH2bpy)₂Co(NO3)₂ (1-NH₂) serves as an avenue of approach for the functionalization of carbon-based material supports and the development of heterogeneous water oxidn. catalysts. Complex 1-NH₂ was utilized to append the (bpy)₂Co motif to carbon-materials derived from the hydrothermal carbonization (HTC) of monosaccharide starting materials via diazotization. Alternatively, addn. of 4,4'-divinyl-2,2'-bipyridine during the HTC synthesis provided a carbon material with pre-ligated coordination sites, which allowed for direct metalation with simple metal salts such as CoCl₂.bul.6H₂O or CoNO₃.bul.6H₂O
This experiment analyzes the possible stable products with their respective energies that are pro... more This experiment analyzes the possible stable products with their respective energies that are produced when the 1-hydroxy-2-propyl cation and 2-hydroxy-1-propyl cation undergo dissociation to become stabilized. This data will then be used to investigate the most likely product. The motivation for this experiment is to further the previously done research on reactions between propene and OH. Propene is abundant in the atmosphere and reacts with OH regularly. Additionally, propene reactions with OH are of interest for alkene based fuel research as this is an important intermediate in many combustion reactions. This experiment will investigate a potential energy surface for both the 1-hydroxy-2-propyl cation and the 2-hydroxy-1-propyl cation. This shall be done through Gaussian computer calculations. Geometries will be optimized and energies calculated for the stable points along the intrinsic reaction coordinate (IRC). These calculations will be performed at two levels of theory: Second Order Møller-Plesset Perturbation Theory (mp2) and the hybrid density functional theory B3LYP. These will be used along with two different basis sets: 6-311++G(d,p) and 6-31g(d,p). The energies of the transition states will be compared with the lowest energies of the cations in the potential energy surface to calculate likely intermediates and the pathways that could not be observed in experiment. The final data can then be used in the continued research of the propene and OH reactions. Furthermore, the potential energy surfaces for these cations could be accessed for other avenues of research to assist in understanding the breakdown of such cations as the ones analyzed here.
As an earth-abundant and inexpensive first-row transition metal, cobalt is a good candidate for t... more As an earth-abundant and inexpensive first-row transition metal, cobalt is a good candidate for the development of water oxidn. catalysts. The (bpy) ₂Co (bpy = 2,2'-bipyridine) mol. motif offers stable and functional electrocatalytic water oxidn., while substituents on the bipyridyl group offer a ready means for attachment to materials. Data are consistent with the Co(II) complex (bpy) ₂Co(NO3)₂ (1-H) serving as an active and robust catalyst in neutral aq. conditions with a catalytic potential (E_(cat)) of 1.3 V vs NHE at a scan rate of 20 mV s⁻¹ in 0.1 M phosphate buffer and an estd. turnover frequency of 40 s⁻¹. A series of (Ybpy)₂CoX₂ complexes (Ybpy = 4,4'-disubstituted bpy ligands with Y = NH₂ or NO₂; X = NO₃ or Cl) were synthesized and tested for electrocatalytic water oxidn. to det. the effect of electron-withdrawing and electrondonating substituents on electrocatalytic activity. Addnl., the diamino-substituted complex (4,4'-NH2bpy)₂Co(NO3)₂ (1-NH₂) serves as an avenue of approach for the functionalization of carbon-based material supports and the development of heterogeneous water oxidn. catalysts. Complex 1-NH₂ was utilized to append the (bpy)₂Co motif to carbon-materials derived from the hydrothermal carbonization (HTC) of monosaccharide starting materials via diazotization. Alternatively, addn. of 4,4'-divinyl-2,2'-bipyridine during the HTC synthesis provided a carbon material with pre-ligated coordination sites, which allowed for direct metalation with simple metal salts such as CoCl₂.bul.6H₂O or CoNO₃.bul.6H₂O
As an earth-abundant and inexpensive first-row transition metal, cobalt is a good candidate for t... more As an earth-abundant and inexpensive first-row transition metal, cobalt is a good candidate for the development of water oxidn. catalysts. The (bpy) ₂Co (bpy = 2,2'-bipyridine) mol. motif offers stable and functional electrocatalytic water oxidn., while substituents on the bipyridyl group offer a ready means for attachment to materials. Data are consistent with the Co(II) complex (bpy) ₂Co(NO3)₂ (1-H) serving as an active and robust catalyst in neutral aq. conditions with a catalytic potential (E_(cat)) of 1.3 V vs NHE at a scan rate of 20 mV s⁻¹ in 0.1 M phosphate buffer and an estd. turnover frequency of 40 s⁻¹. A series of (Ybpy)₂CoX₂ complexes (Ybpy = 4,4'-disubstituted bpy ligands with Y = NH₂ or NO₂; X = NO₃ or Cl) were synthesized and tested for electrocatalytic water oxidn. to det. the effect of electron-withdrawing and electrondonating substituents on electrocatalytic activity. Addnl., the diamino-substituted complex (4,4'-NH2bpy)₂Co(NO3)₂ (1-NH₂) serves as an avenue of approach for the functionalization of carbon-based material supports and the development of heterogeneous water oxidn. catalysts. Complex 1-NH₂ was utilized to append the (bpy)₂Co motif to carbon-materials derived from the hydrothermal carbonization (HTC) of monosaccharide starting materials via diazotization. Alternatively, addn. of 4,4'-divinyl-2,2'-bipyridine during the HTC synthesis provided a carbon material with pre-ligated coordination sites, which allowed for direct metalation with simple metal salts such as CoCl₂.bul.6H₂O or CoNO₃.bul.6H₂O
Uploads
Papers by Holly Tubbs