Chemistry Commons^™

Comparison Of Halogen With Proton Transfer. Symmetric And Asymmetric Systems, Jia Lu, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

The transfer of the halogen atom X within (A⸳⸳X⸳⸳A)+ systems was calculated for A = NH3, OH2, and CH3, and where X=Cl, Br, and I. These potentials are similar to those computed for equivalent proton transfers. Each contains a single symmetric well for short R(A⸳⸳A) distances. As R is stretched a second minimum appears, separated from the first by a transfer barrier E† which climbs quickly as R is elongated. The central X prefers association with the N in asymmetric systems (H3NX⸳⸳OH2)+, but a second (H3N⸳⸳XOH2)+ minimum, albeit less stable than the first, can appear if R(N⸳⸳O) is stretched.

Unconventional Anticancer Metallodrugs And Strategies To Improve Their Pharmacological Profile, Maria Contel

Publications and Research

No abstract provided.

A Molecular Reconstruction Approach To Sitebased 3d-Rism And Comparison To Gist Hydration Thermodynamic Maps In An Enzyme Active Site, Crystal Nguyen, Takeshi Yamazaki, Andriy Kovalenko, David A. Case, Michael K. Gilson, Tom Kurtzman, Tyler Luchko

Publications and Research

Computed, high-resolution, spatial distributions of solvation energy and entropy can provide detailed information about the role of water in molecular recognition. While grid inhomogeneous solvation theory (GIST) provides rigorous, detailed thermodynamic information from explicit solvent molecular dynamics simulations, recent developments in the 3D reference interaction site model (3D-RISM) theory allow many of the same quantities to be calculated in a fraction of the time. However, 3D-RISM produces atomic-site, rather than molecular, density distributions, which are difficult to extract physical meaning from. To overcome this difficulty, we introduce a method to reconstruct molecular density distributions from atomic site density distributions. Furthermore, …

Synthesis Of New Aliphatic Pseudo-Branched Polyester Co-Polymers For Biomedical Applications, Zachary Shaw

Electronic Theses & Dissertations

In this study, a hyperbranched polyester co-polymer was designed using a proprietary monomer and diethylene glycol or triethylene glycol as monomers. The synthesis was carried out using standard melt polymerization technique and catalyzed by p-Tolulenesulfonic acid. The progress of the reaction was monitored with respect to time and negative pressure, with samples being subjected to standard characterization protocols. The resulting polymers were purified using the solvent precipitation method and characterized using various chromatographic and spectroscopic methods including GPC, MALDI-TOF, and NMR. We have observed polymers with a molecular weight of 29,643 kDa and 33,996 kDa, which is ideal to be …

Effects Of Ionic Liquid Alkyl Chain Length On Denaturation Of Myoglobin By Anionic, Cationic, And Zwitterionic Detergents, Joshua Y. Lee, Katherine M. Selfridge, Eric M. Kohn, Timothy Vaden, Gregory A. Caputo

College of Science & Mathematics Departmental Research

The unique electrochemical properties of ionic liquids (ILs) have motivated their use as solvents for organic synthesis and green energy applications. More recently, their potential in pharmaceutical chemistry has prompted investigation into their effects on biomolecules. There is evidence that some ILs can destabilize proteins via a detergent-like manner; however, the mechanism still remains unknown. Our hypothesis is that if ILs are denaturing proteins via a detergent-like mechanism, detergent-mediated protein unfolding should be enhanced in the presence of ILs. The properties of myoglobin was examined in the presence of a zwitterionic (N,N-dimethyl-N-dodecylglycine betaine (Empigen BB®, EBB)), cationic (tetradecyltrimethylammonium bromide (TTAB)), …

An Unexpected Rhenium(Iv)–Rhenium(Vii) Salt: [Co(Nh3)6]3[Reviio4][Reivf6]46h2o, James Louis_Jean, Samudee Mariappan Balasekaran, Adelheid Hagenbach, Frederic Poineau

Chemistry and Biochemistry Faculty Research

The title hydrated salt, tris[hexaamminecobalt(III)] tetraoxidorhenate(VII) tetrakis[hexafluoridorhenate(IV)] hexahydrate, arose unexpectedly due to possible contamination of the K2ReF6 starting material with KReO4. It consists of octahedral [Co(NH3)6] 3+ cation (Co1 site symmetry 1), tetrahedral [ReVIIO4] anions (Re site symmetry 1) and octahedral [ReIVF6] 2 anions (Re site symmetries 1and 3). The [ReF6] 2 octahedral anions (mean Re—F = 1.834 A˚ ), [Co(NH3)6] 3+ octahedral cations (mean Co—N = 1.962 A˚ ), and the [ReO4] tetrahedral anion (mean Re—O = 1.719 A˚ ) are slightly distorted. A network of N—HF hydrogen bonds consolidates the structure. The crystal studied was refined as a …

Adhesion Of Two-Dimensional Titanium Carbides (Mxenes) And Graphene To Silicon, Yanxiao Li, Shuohan Huang, Congjie Wei, Chenglin Wu, Vadym Mochalin

Civil, Architectural and Environmental Engineering Faculty Research & Creative Works

Two-dimensional transition metal carbides (MXenes) have attracted a great interest of the research community as a relatively recently discovered large class of materials with unique electronic and optical properties. Understanding of adhesion between MXenes and various substrates is critically important for MXene device fabrication and performance. We report results of direct atomic force microscopy (AFM) measurements of adhesion of two MXenes (Ti₃C₂T_x and Ti₂CT_x) with a SiO₂ coated Si spherical tip. The Maugis-Dugdale theory was applied to convert the AFM measured adhesion force to adhesion energy, while taking into account …

Structure, Stability And Vibrational Properties Of Cdse Wurtzite Molecules And Nanocrystals: A Dft Study, Mudar A. Abdulsattar, Hayder M. Abduljalil, Hussein Hakim Abed

Karbala International Journal of Modern Science

Bare and hydrogen passivated CdSe wurtzite molecules and nanostructures are investigated. The investigation is performed using wurtzoid structures that represent the wurtzite structure at the molecular and nanoscale region. The results show that the energy gap of bare and hydrogen passivated CdSe molecules is higher than and converges to the experimental bulk energy gap. Vibrational analysis of wurtzoid molecules shows that the experimental longitudinal optical mode is in between bare and hydrogen passivated CdSe molecules and very near to bare molecules. The stability of wurtzoid molecules against transition to CdSe diamondoids and cuboids that represent the molecular scale of diamond …

A New Approach To The Potential Energy Of Solids, Radhika Chauhan, Sanjeev K. Verma, Anushri Gupta, Anita Kumari, B. D. Indu

Karbala International Journal of Modern Science

A general theory is developed to investigate the expression for potential energy without using (i) empirical results and (ii) process of parameterizing. The simple approach of thermodynamics is adopted to obtain the expressions for the interaction energy of solids in terms of interatomic separation and crystal volume. The new findings have been applied to obtain the expressions for bulk modulus and pressure. The variation of the potential energy function, which provides a means to understand the stability of a crystal has been found in excellent agreements to the earlier results. The use of obtained harmonic and anharmonic force constants may …

Kinetic Study For The Effect Of New Inhibitors On The Activity Of Purified Gpt From Blood Of Cardiovascular Patients, Firas Maher

Karbala International Journal of Modern Science

In this study several biochemical parameters for cardiovascular patients have been measured CK-MB ,LDH ,GPT and GOT in addition to lipid profile , MDA ,Vitamin C and Vitamin E . New derivatives of ascorbic acid have been synthesized and tested to inhibit the purified GPT from the blood of cardiovascular patients Glutamate pyruvate transaminase (GPT) was purified from cardiovascular patients using ammonium sulphate salt for precipitation then dialysed using 0.1 M Tris-HCL buffer pH7.8 , then filtrated by gel filtration chromatography using Sephadex G-100 , followed by electrophoresis using poly acrylamide – bis acrylamide and sodium dodecyl sulphate (SDS). Derivatives …

Neighborhoods And Partial Sums Of A New Class Of Meromorphic Multivalent Functions Defined By Fractional Calculus, Aqeel Ketab Al-Khafaji, Waggas Galib Atshan, Salwa Salman Abed

Karbala International Journal of Modern Science

In this paper, we introduce and study a new class A^* (λ,μ,ν,η,p,ζ,τ) of meromorphic multivalent functions defined by fractional calculus operator of the punctured unit disc U^*. On this class we obtain several results like, coefficient inequality, modified Hadamard product, (N,δ)- neighborhood, partial sums, convex linear combination and integral operator.

Biomedical Applications Of Chasmanthera Dependens Stem Extract Mediated Silver Nanoparticles As Antimicrobial, Antioxidant, Anticoagulant, Thrombolytic, And Larvicidal Agents, Daniel Ayandiran Aina, Oluwafayoke Owolo, Agbaje Lateef, Folasade O. Aina, Abbas Saeed Hakeem, Morenike Adeoye-Isijola, Victor Okon, Tesleem B. Asafa, Joseph Adetunji Elegbede, Olumide D. Olukanni, Isaac Adediji

Karbala International Journal of Modern Science

The stem extract of Chasmanthera dependens was used in the biofabrication of silver nanoparticles (AgNPs) in this study. The AgNPs was characterised using UV-visible spectroscopy, Field Emission Scanning Electron Microscope (FESEM), EDX, and the Fourier Transform Infrared Spectroscopy (FTIR). Antibacterial, antioxidant, anticoagulant, thrombolytic and larvicidal activities of the biosynthesised nanoparticles were carried out. There was a peak at 418 nm with a strong silver peak observed around 2.7KeV when the EDX analysis was carried out. The FESEM showed a large number of cubically shaped nanoparticles with sizes ranging from 24.53 to 92.38 nm. CDE-AgNPs was effective against Klebsiella pneumoniae at …

Editorial Board

Karbala International Journal of Modern Science

No abstract provided.

The Ability Of A Tetrel Bond To Transition A Neutral Amino Acid Into A Zwitterion, Mingchang Hou, Qing-Zhong Li, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

The interaction between glycine and F2CO/F2SiO occurs through the formation of a π-tetrel bond between the C/Si atom and a carboxyl O atom. The interaction energy is some 20 kJ/mol for the C···O tetrel bond, but exceeds 300 kJ/mol for Si···O. As part of the latter complexation process, the proton engaged in the intramolecular OH··N H-bond is transferred across to the N, forming a zwitterion. This Si···O tetrel bond is more effective at inducing this proton transfer than is placement of the glycine in an aqueous medium, complexation with an anionic BH4-, or adding an electron to the glycine.

Modified Ambient Mass Spectrometric Methods For Field Screening And Confirmation Of Forensic Evidence, William Lee Fatigante

Theses and Dissertations

The utility of field-portable analytical instrumentation has the potential to revolutionize many fields of science, particularly for forensic science and law enforcement. While colorimetric testing can be employed for drug evidence screening, the influx of novel psychoactive substances has significantly decreased the effectiveness of this investigation strategy. One approach to meeting the needs of today’s practitioner is coupling flexible, ambient ionization techniques with portable mass spectrometric (MS) instrumentation. Ambient ionization techniques have a rich history of being amendable to the sample at hand. Since their inception in 2005, numerous techniques saturate the field. The main drive for this development is …

An Insight Into The Biological Functions, The Molecular Mechanism And The Nature Of Interactions Of A Set Of Biologically Important Proteins., Adam A. Aboalroub

USF Tampa Graduate Theses and Dissertations

Characterization of protein structural properties is crucial to determine its role in normal and pathological conditions. In this dissertation, we have employed NMR spectroscopy in a combination of other biochemical and biophysical techniques to investigate the catalytic function, the molecular mechanism, and nature of the interactions of bmAANAT3, Cdc37, and TIMP2, respectively.

In the first project, we have employed an arylalkylamine N-acetyltransferases (AANATs) from Bombyx mori (bmAANAT3) to determine the role of the acetyl-group in coordinating the catalytic cycle in this family of enzymes. We have found that the occupancy of the acetyl-moiety in the catalytic funnel of these enzymes …

Design And Synthesis Of Novel Agents For The Treatment Of Tropical Diseases, Linda Corrinne Barbeto

USF Tampa Graduate Theses and Dissertations

Infectious diseases have had an impact on populations since the beginning of humanity. Despite huge advances in the fight against these conditions, they continue to be the leading cause of death and disability for a large portion of the world’s populace. Those most adversely affected predominately live in the more improvised areas of the developing world. Often treatments are made inaccessible to these areas due to cost, complicated administration requirements, severe side effects, and / or compound instability. Even when treatments are available the accelerated development of resistance has created an urgent need for the creation of new molecules with …

Geometric Phase Effects In Ultracold Chemical Reactions, Brian K. Kendrick, Balakrishnan Naduvalath

Chemistry and Biochemistry Faculty Research

The role of the geometric phase effect in chemical reaction dynamics has long been a topic of active experimental and theoretical investigations. The topic has received renewed interest in recent years in cold and ultracold chemistry where it was shown to play a decisive role in state-to-state chemical dynamics. We provide a brief review of these developments focusing on recent studies of O + OH and hydrogen exchange in the H + H2 and D + HD reactions at cold and ultracold temperatures. Non-adiabatic effects in ultracold chemical dynamics arising from the conical intersection between two electronic potential energy surfaces …

Simulation And Software Development To Understand Interactions Of Guest Molecules Inporous Materials, Douglas M. Franz

USF Tampa Graduate Theses and Dissertations

The effect of inclusion of explicit polarization is investigated through several theoret- ical studies of crystalline porous materials herein. In addition to the use of Monte Carlo simulation for such studies, a robust molecular dynamics software is presented which is suitable for analyzing time dependent properties of gases or other molecules in porous materials and other condensed phase systems. Metal-organic frameworks (MOFs) are the main focus of the work included here, a relatively young class of materials originally in- troduced in the early 1990s. These are usually three dimensional crystalline nanoporous materials that exhibit unique properties such as gas separation, …

Potential For On-Site, Prosecutorial Evidence From Drug Residues Collected On Plasmonic Paper: A Pilot Study For Sers-Psi-Ms, Daniel S. Burr

Theses and Dissertations

Given the potential impact of improvements to on-site drug testing, as well as recent, successful displays of paper spray ionization mass spectrometry (PSI-MS) in this regard, this thesis pilots the implementation of Raman spectroscopy as a compliment to MS for field-based confirmatory drug testing. Surface enhanced Raman scattering (SERS) is utilized for applications to trace detection. Two-tiered analysis of individual drug samples is enabled using triangularly-cut plasmonic papers, from which both SERS and PS-MS analysis may be performed. Several drug compounds, representative of traditional and emerging drug types, are examined by these techniques, both separately and as a fully integrated, …

Selective Excited-State Dynamics In A Unique Set Of Rationally Designed Ni Porphyrins, Brian Pattengale, Qiuhua Liu, Wenhui Hu, Sizhuo Yang, Peilei He, Sir Lawrence Tender, Yingqi Wang, Xiaoyi Zhang, Zaichun Zhou, Jian Zhang, Jier Huang

Chemistry Faculty Research and Publications

In this work, we report the design and photophysical properties of a unique class of Ni porphyrins, in which the tert-butyl benzene substituents at the meso positions of the macrocycle were tethered by ethers with alkyl linkers. This not only results in the permanently locked ruf distortion of the macrocycle but also enables the engineering of the degree of distortion through varying the length of alkyl linkers, which addressed the complication of uncertainty in the specific structural distortions that has long plagued the porphyrin photophysical community. Using advanced time-resolved optical and X-ray absorption spectroscopy, we observed tunability in the …

Simulations Of Strong-Field Ionization In Molecules Using Tuned Range-Separated Time-Dependent Density Functional Theory, Adonay Sissay

LSU Doctoral Dissertations

Strong-field ionization and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, charge resonance enhanced ionization, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due the large spatial extent of the wavefunction which stresses the accuracy of basis sets, and the intense fields which require non-perturbative time-dependent electronic structure methods. In this dissertation, we develop a time dependent density functional theory approach which uses a Gaussian-type orbital (GTO) basis set to capture strong-field ionization rates and dynamics in atoms and small molecules. This involves propagating …

Using Forensics To Introduce Ir Spectroscopy & Molecular Modeling, Joseph T. Golab

Faculty Publications & Research

A student activity is reported that analyzes “medical evidence” with experimental and computational methods. The lesson demonstrates benefits of solving practical problems with integrated tools.

Organic Chemistry With A Biographical Emphasis: Solutions To In-Chapter Exercises, Timothy Soderberg

Chemistry Publications

The solutions to the in-chapter exercises of Organic Chemistry with a Biological Emphasis volume 1 and 2.

Organic Chemistry With A Biological Emphasis: Solutions To Selected End-Of-Chapter Problems, Timothy Soderberg

Chemistry Publications

The solutions to the in-chapter exercises of Organic Chemistry with a Biological Emphasis volume 1 and 2.

Organic Chemistry With A Biological Emphasis Volume Ii, Timothy Soderberg

Chemistry Publications

The traditional approach to teaching Organic Chemistry, taken by most of the textbooks that are currently available, is to focus primarily on the reactions of laboratory synthesis, with much less discussion - in the central chapters, at least - of biological molecules and reactions. This is despite the fact that, in many classrooms, a majority of students are majoring in Biology or Health Sciences rather than in Chemistry, and are presumably taking the course in order to learn about the chemistry that takes place in living things.

In an effort to address this disconnect, I have developed a textbook for …

Organic Chemistry With A Biological Emphasis Volume I, Timothy Soderberg

Chemistry Publications

The traditional approach to teaching Organic Chemistry, taken by most of the textbooks that are currently available, is to focus primarily on the reactions of laboratory synthesis, with much less discussion - in the central chapters, at least - of biological molecules and reactions. This is despite the fact that, in many classrooms, a majority of students are majoring in Biology or Health Sciences rather than in Chemistry, and are presumably taking the course in order to learn about the chemistry that takes place in living things.

In an effort to address this disconnect, I have developed a textbook for …

Reduction Of Order: Analytical Solution Of Film Formation In The Electrostatic Rotary Bell Sprayer, Mark Doerre, Nelson Akafuah

Institute of Research for Technology Development Faculty Publications

This brief paper explains the slight differences in governing equations for a fluid film in a spinning cone, and the mechanism that reduces the order of a solution. Spinning cones with a centrally supplied fluid that spreads over its inner surface as a thin film have been the subject of interest for many years. Though often cast as a mathematical analysis, understanding this process is important, especially in the application of automotive painting. The analysis consists of a system of equations obtained from the Navier–Stokes equations along with simple boundary conditions that describe radial and tangential momentum conservation. Solutions to …

The Development Of An Integrated Simulation Model On Understandings On The Interaction Between Electromagnetic Waves And Nanoparticles, Xiaojin Wang

Masters Theses & Specialist Projects

To investigate the interaction between nanoparticles and electromagnetic waves, a numerical simulation model based on FEM was built in this thesis. Numerical simulation is an important auxiliary research method besides experiments. The optical properties of nanoparticles consist of scattering, absorption, and extinction, and in the case of nanoparticle suspension, the transmission is also involved. This thesis addressed two typical applications based on the established model, one was regarding the nanofluids for solar energy harvesting, and the other was regarding the optical properties of atmospheric soot. In the case of the nanofluids solar energy harvesting, the established model provided a convenient …

Fluidic Control System Development For Fluorescence Imaging Photometer, Ergün Kara

Theses and Dissertations

Phytoplankton are the primary autotrophic organisms in the marine food web and they produce nearly half of the global oxygen as a photosynthetic by-product [1]. Through photosynthesis, phytoplankton annually fix between 30 and 50 billion metric tons of atmospheric carbon into the marine systems, which approximately accounts for 40% of total carbon fixation [2]. Furthermore, the phytoplankton population trends are important indicators of the environmental perturbations [3]. Therefore, detection and characterization of the phytoplankton species is an important goal of the science. Several spectrometric, cytometric and microscopic techniques are already employed for characterization and quantification of the phytoplankton communities [4-6]. …