John Kelly Spectroscopic and Computational Characterization of Hydrated Pyrimidine Anions 1 University of Mississippi Oxford, MS, USA.

Slides:

Advertisements

Similar presentations

Uv spectroscopy.

Advertisements

Electronic Structure of AlMoO y − (y = 1−4) Determined by Anion Photoelectron Spectroscopy and DFT Calculations Sarah E. Waller 67 th International Symposium.

Chemical Physics Research in the Compton Group Bob Compton Departments of Physics and Chemistry The University of Tennessee Knoxville, TN 37996

Transferability of Parameters for Al and O in the Adsorption of Alkanes on Alumina Damien A. Bernard-Brunel Department of Chemical Engineering and Materials.

A Novel Computer Lab Experiment Studies of Diels-Alder Reactions Stanislaw Skonieczny and Mima Staikova Department of Chemistry, University of Toronto,

Analysis of η 2 vs. η 5 Bonding of the Pentazolato Ligand to Manganese Monika Wiedmann April 25, 2005.

CHEMISTRY 2000 Topic #1: Bonding – What Holds Atoms Together? Spring 2010 Dr. Susan Lait.

Fluorescence Spectroscopy 1Dr. Nikhat Siddiqi. Principles Interaction of photons with molecules results in promotion of valence electrons from ground.

Chemistry Lecture Text Chapter 2. Chemistry in Physiology Physiology requires some familiarity with basic chemistry –atomic and molecular structure –chemical.

Topology is familiar mostly from mathematics, but also natural sciences have found its concepts useful. Those concepts have been used to explain several.

1 Influence of Microhydration on the Ionization Energy Thresholds of Thymine University of Southern California Department of Chemistry Kirill Khistyaev,

The Chemical Bond. Chemical Bonds  Are the forces that hold atoms together to form compounds  Bond energy – the amount of energy needed to break a bond.

Mathematics & Science Center Ms. Pittman. Solutions.

Ionic and Covalent Compounds. How many valence electrons do atoms need in the highest energy level to be stable? 8.

SPECTROSCOPY COURSE In spectroscopy, interaction of electromagnetic radiations and matter is involved.

Probing isomer interconversion in anionic water clusters using an Ar-mediated pump- probe approach T. L. Guasco, G. H. Gardenier, L. R. McCunn, B. M. Elliott,

1 Fundamental Concepts of Atoms and Molecules DA 118 Radiology.

Infrared Photodissociation Spectroscopy of Silicon Carbonyl Cations

Photoelectron Spectroscopy Study of Ta 2 B 6 − : A Hexagonal Bipyramidal Cluster Tian Jian, Wei-Li Li, Constantin Romanescu, Lai-Sheng Wang Department.

Computational and Experimental Structural Studies of Selected Chromium(0) Monocarbene Complexes Marilé Landman University of Pretoria 1.

Intro to Spectroscopy Ch 12: Spectral Unknown HDI (Hydrogen Deficiency Index) Lecture Problem 1 Due This week in lab: Ch 4: Recrystallization & Melting.

Manifestation of Nonadiabatic Effects in the IR Spectrum of para-Benzoquinone Radical Cation Krzysztof Piech, Thomas Bally Department of Chemistry, University.

Structures of Hydrated Alkali Metal Cations, using Infrared Photodissociation Spectroscopy Haochen Ke, Christian van der Linde, James M. Lisy Department.

NIRT/GOALI: SELF ASSEMBLY AT ELECTRONIC AND PHOTONIC SCALES S.M. Lindsay (PI) Hao Yan (Co-PI) Rudy Diaz (Co-PI) Devens Gust (Co-PI) Shreya Battacharyya,

Theoretical Investigation of the M + –RG 2 (M = Alkaline Earth Metal; RG = Rare Gas) Complexes Adrian M. Gardner, Richard J. Plowright, Jack Graneek, Timothy.

Sequential Oxidation of Group 6 Transition Metal Suboxide Clusters Caroline Chick Jarrold Department of Chemistry, Indiana University November 30, 2015.

Atoms and the periodic Table Chapter 4. Atomic structure Atoms are: The building blocks of molecules. Definition-”unable to be divided”~Greek Our conceptual.

Basic Chemistry CHAPTER 2-2. Radioisotopes  Heavier isotopes that are unstable and tend to decompose to become more stable.

Research Topic 5 Computations Using Density Functional Theory MnO 4 AlO HF / 6-31G* (O 2 )MnO 4 AlO HF G Projects – Intermediates in oxidation of.

5-1 ©2011, 2008 Pearson Education, Inc. Upper Saddle River, NJ FORENSIC SCIENCE: An Introduction, 2 nd ed. By Richard Saferstein Spectrophotometry.

Covalent Bonds Page 87 Essential question: How does the formation of covalent bonds differ from the formation of Ionic bonds?

Spectroscopic investigation of temperature effects on the hydration structure of phenol cluster cation Reona YAGI, Yasutoshi KASAHARA, Haruki ISHIKAWA.

Photoelectron Spectroscopy of Pyrazolide Anion Three Low-lying Electronic States of the Pyrazolyl Radical Adam J. Gianola Takatoshi Ichino W. Carl Lineberger.

How Do Networks of Water Accommodate an Excess Electron?, Joseph R. Roscioli, and Mark A. Johnson Nathan I. Hammer, Joseph R. Roscioli, and Mark A. Johnson.

Water network-mediated, electron induced proton transfer in anionic [C 5 H 5 N·(H 2 O) n ]¯ clusters: Size-dependent formation of the pyridinium radical.

Copyright  2011 Pearson Education, Inc. Tro: Chemistry: A Molecular Approach, 2/e Chapter 7 The Quantum– Mechanical Model of the Atom Chemistry: A Molecular.

Absorption Spectroscopy

Polymer Surface Characterization Using Ultrasoft X-ray Absorption Spectroscopy Andy Marsh April 5, 2000 Physical Chemistry Seminar.

Erin M. Duffy, Brett M. Marsh, Jonathan M. Voss, Etienne Garand University of Wisconsin, Madison International Symposium on Molecular Spectroscopy June.

BORONYL MIMICS GOLD: A PHOTOELECTRON SPECTROSCOPY STUDY Tian Jian, Gary V. Lopez, Lai-Sheng Wang Department of Chemistry, Brown University International.

Infrared Spectroscopy of Protonated Acetylacetone and Mixed Acetylacetone/Water Clusters Daniel T. Mauney, David C. McDonald II, Jonathon A. Maner and.

Chapter 7 The Quantum-Mechanical Model of the Atom ( )

Probing the vibrational spectroscopy of the deprotonated thymine radical by photodetachment and state-selective autodetachment photoelectron spectroscopy.

Physics Lecture Theatre (PLT)

The Chemistry of Life Biology is a multidisciplinary science.

Chapter 5 Molecular Orbital Theory

Forming Compounds Science 10 Ms. McGrath.

Steve Dutch University of Wisconsin-Green Bay

Polarity, Water and Biological Molecules

Molecular Shape (Geometry)

Nazarov Cyclization Photochromic materials.

Chapter 9: Spectroscopic Identification of Organic Compounds

ADINA INSTITUTE OF SCIENCE AND TECHNOLOGY

Molecular & Cellular Biology Department of Biological Sciences

Chapter 1 Introduction Adel M. Awadallah Islamic University of Gaza

Bonding: Ionic vs. Covalent

Review Unit 1 (Chp 6,7): Atoms, Electrons, & Periodicity

Electron Transfer in cluster Anions:

Measuring Orbital Energies

Depicting Ionic Bonding

What are they and what do they do?

Chapter 12: Part 2 Molecular Spectroscopy

Chapter 1 Introduction Bonding and Isomerism

Computer Simulation of Photochemical Reactions Yusheng Dou, Department of Physical Sciences, Nicholls State University, Thibodaux, LA Photoinduced.

Ismael Catovic October 4, 2013

Molecular Orbitals Two interacting orbitals make two new orbitals. Using a 1s orbital on two H atoms: anitbonding orbital = higher energy bonding orbital.

Infrared Spectroscopy of Cluster Anions Containing Aromatic Molecules

North eastern Hill University Shillong

Presentation transcript:

John Kelly Spectroscopic and Computational Characterization of Hydrated Pyrimidine Anions 1 University of Mississippi Oxford, MS, USA

Radiation Damage to DNA 2 Questions Where is the transfer happening? How do LEEs interact with DNA at the molecular lever? What happen in the hydration layer after electron transfer?

3 Computationally Characterizing Hydrated Pyrimidine Anions Computational Study – Ole Miss Photoelectron Spectroscopy – Prof. Kit Bowen (JHU) Infrared Spectroscopy – Ole Miss [Py∙(H 2 O) n ] −

4 Computationally Characterizing Hydrated Pyrimidine Anions

5 The optimized [Py∙(H 2 O) n ] − (n=1-5) UB3LYP/6-31++G (2df,2pd) with two approaches: 1.Added electron to optimized hydrated pyrimidine neutral 2.Added known hydrated electron structures to pyrimidine molecule e –e – + + – optimization Computationally Characterizing Hydrated Pyrimidine Anions

6

7

Charge Localization of Excess Electron 8 Structures of select [Py∙(H 2 O) n ] − (n=1-5) cluster anions optimized at the B3LYP/6-31**G(2df.2pd) level of theory displaying the singly occupied molecular orbital (SOMO).

Experiment vs. Theory 9

10

Acknowledgements 11 Dr. Nathan Hammer Dr. Greg Tschumper The Hammer Group Dr. Kit Bowen (JHU) National Science Foundation MS EPSCoR

12 Computationally Characterizing Hydrated Pyrimidine Anions

13 Computationally Characterizing Hydrated Pyrimidine Anions