BMF 58 - Alkyl Pahs Our Selection of Alkyl Pahs Is Listed in the Table Below and on the Following Pages
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Theoretical Electron Affinities of Pahs and Electronic Absorption Spectra Of
A&A 432, 585–594 (2005) Astronomy DOI: 10.1051/0004-6361:20042246 & c ESO 2005 Astrophysics Theoretical electron affinities of PAHs and electronic absorption spectra of their mono-anions G. Malloci1,2,G.Mulas1, G. Cappellini2,3, V. Fiorentini2,3, and I. Porceddu1 1 INAF - Osservatorio Astronomico di Cagliari – Astrochemistry Group, Strada n. 54, Loc. Poggio dei Pini, 09012 Capoterra (CA), Italy e-mail: [gmalloci;gmulas;iporcedd]@ca.astro.it 2 Dipartimento di Fisica, Università degli Studi di Cagliari, Complesso Universitario di Monserrato, S. P. Monserrato-Sestu Km 0,700, 09042 Monserrato (CA), Italy e-mail: [giancarlo.cappellini;vincenzo.fiorentini]@dsf.unica.it 3 INFM - Sardinian Laboratory for Computational Materials Science (SLACS) Received 25 October 2004 / Accepted 8 November 2004 Abstract. We present theoretical electron affinities, calculated as total energy differences, for a large sample of polycyclic aromatic hydrocarbons (PAHs), ranging in size from azulene (C10H8) to dicoronylene (C48H20). For 20 out of 22 molecules under study we obtained electron affinity values in the range 0.4–2.0 eV, showing them to be able to accept an additional electron in their LUMO π orbital. For the mono-anions we computed the absolute photo-absorption cross-sections up to the vacuum ultraviolet (VUV) using an implementation in real time and real space of the Time-Dependent Density Functional Theory (TD–DFT), an approach which has already been proven to yield accurate results for neutral and cationic PAHs. Comparison with available experimental data hints that this is the case for mono-anions as well. We find that PAH anions, like their parent molecules and the corresponding cations, display strong π∗ ← π electronic transitions in the UV. -
Photo-Processing of Astro-Pahs
Photo-processing of astro-PAHs C Joblin1, G Wenzel1, S Rodriguez Castillo1,2, A Simon2,H Sabbah1,3, A Bonnamy1, D Toublanc1, G Mulas1,4, M Ji1, A Giuliani5,6, L Nahon5 1Institut de Recherche en Astrophysique et Plan´etologie(IRAP), Universit´ede Toulouse (UPS), CNRS, CNES, 9 Avenue du Colonel Roche, F-31028 Toulouse Cedex 4, France 2Laboratoire de Chimie et Physique Quantiques (LCPQ/IRSAMC), Universit´ede Toulouse and CNRS,UT3-Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse, France 3Laboratoire Collisions Agr´egatsR´eactivit´e(LCAR/IRSAMC), Universit´ede Toulouse (UPS), CNRS, 118 Route de Narbonne, F-31062 Toulouse, France 4Istituto Nazionale di Astrofisica (INAF), Osservatorio Astronomico di Cagliari, Via della Scienza 5, I-09047 Selargius (Cagliari), Italy 5Synchrotron SOLEIL, L'Orme des Merisiers, F-91192 Gif-sur-Yvette Cedex, France 6INRA, UAR1008, Caract´erisationet Elaboration des Produits Issus de l'Agriculture, F-44316 Nantes, France E-mail: [email protected] Abstract. Polycyclic aromatic hydrocarbons (PAHs) are key species in astrophysical environments in which vacuum ultraviolet (VUV) photons are present, such as star-forming regions. The interaction with these VUV photons governs the physical and chemical evolution of PAHs. Models show that only large species can survive. However, the actual molecular properties of large PAHs are poorly characterized and the ones included in models are only an extrapolation of the properties of small and medium-sized species. We discuss here experiments performed on trapped ions including some at the SOLEIL VUV beam line DESIRS. We focus + on the case of the large dicoronylene cation, C48H20, and compare its behavior under VUV processing with that of smaller species. -
Principles of Surface Chemistry Central to the Reactivity of Organic Semiconductor Materials
Loyola University Chicago Loyola eCommons Dissertations Theses and Dissertations 2018 Principles of Surface Chemistry Central To the Reactivity of Organic Semiconductor Materials Gregory J. Deye Follow this and additional works at: https://ecommons.luc.edu/luc_diss Part of the Inorganic Chemistry Commons Recommended Citation Deye, Gregory J., "Principles of Surface Chemistry Central To the Reactivity of Organic Semiconductor Materials" (2018). Dissertations. 2952. https://ecommons.luc.edu/luc_diss/2952 This Dissertation is brought to you for free and open access by the Theses and Dissertations at Loyola eCommons. It has been accepted for inclusion in Dissertations by an authorized administrator of Loyola eCommons. For more information, please contact [email protected]. This work is licensed under a Creative Commons Attribution-Noncommercial-No Derivative Works 3.0 License. Copyright © 2018 Gregory J Deye LOYOLA UNIVERSITY CHICAGO PRINCIPLES OF SURFACE CHEMISTRY CENTRAL TO THE REACTIVITY OF ORGANIC SEMICONDUCTOR MATERIALS A DISSERTATION SUBMITTED TO THE FACULTY OF THE GRADUATE SCHOOL IN CANDIDACY FOR THE DEGREE OF DOCTOR OF PHILOSOPHY PROGRAM IN CHEMISTRY BY GREGORY J. DEYE CHICAGO, IL AUGUST 2018 Copyright by Gregory J. Deye, 2018 All rights reserved. ACKNOWLEDGMENTS The scientific advances and scholarly achievements presented in this dissertation are a direct result of excellent mentorships, collaborations, and relationships for which I am very grateful. I thank my advisor, Dr. Jacob W. Ciszek, for his professionalism in mentorship and scientific discourse. He took special care in helping me give more effective presentations and seek elegant solutions to problems. It has been a privilege to work at Loyola University Chicago under his direction. I would also like to express gratitude to my committee members, Dr. -
Polycyclic Aromatic Hydrocarbon Structure Index
NIST Special Publication 922 Polycyclic Aromatic Hydrocarbon Structure Index Lane C. Sander and Stephen A. Wise Chemical Science and Technology Laboratory National Institute of Standards and Technology Gaithersburg, MD 20899-0001 December 1997 revised August 2020 U.S. Department of Commerce William M. Daley, Secretary Technology Administration Gary R. Bachula, Acting Under Secretary for Technology National Institute of Standards and Technology Raymond G. Kammer, Director Polycyclic Aromatic Hydrocarbon Structure Index Lane C. Sander and Stephen A. Wise Chemical Science and Technology Laboratory National Institute of Standards and Technology Gaithersburg, MD 20899 This tabulation is presented as an aid in the identification of the chemical structures of polycyclic aromatic hydrocarbons (PAHs). The Structure Index consists of two parts: (1) a cross index of named PAHs listed in alphabetical order, and (2) chemical structures including ring numbering, name(s), Chemical Abstract Service (CAS) Registry numbers, chemical formulas, molecular weights, and length-to-breadth ratios (L/B) and shape descriptors of PAHs listed in order of increasing molecular weight. Where possible, synonyms (including those employing alternate and/or obsolete naming conventions) have been included. Synonyms used in the Structure Index were compiled from a variety of sources including “Polynuclear Aromatic Hydrocarbons Nomenclature Guide,” by Loening, et al. [1], “Analytical Chemistry of Polycyclic Aromatic Compounds,” by Lee et al. [2], “Calculated Molecular Properties of Polycyclic Aromatic Hydrocarbons,” by Hites and Simonsick [3], “Handbook of Polycyclic Hydrocarbons,” by J. R. Dias [4], “The Ring Index,” by Patterson and Capell [5], “CAS 12th Collective Index,” [6] and “Aldrich Structure Index” [7]. In this publication the IUPAC preferred name is shown in large or bold type. -
High-Throughput Investigation of the Geometry and Electronic Structures
Subscriber access provided by FRITZ HABER INST DER MPI Article High-Throughput Investigation of the Geometry and Electronic Structures of Gas-Phase and Crystalline Polycyclic Aromatic Hydrocarbons Bohdan Schatschneider, Stephen Monaco, Jian-Jie Liang, and Alexandre Tkatchenko J. Phys. Chem. C, Just Accepted Manuscript • DOI: 10.1021/jp5064462 • Publication Date (Web): 07 Aug 2014 Downloaded from http://pubs.acs.org on August 12, 2014 Just Accepted “Just Accepted” manuscripts have been peer-reviewed and accepted for publication. They are posted online prior to technical editing, formatting for publication and author proofing. The American Chemical Society provides “Just Accepted” as a free service to the research community to expedite the dissemination of scientific material as soon as possible after acceptance. “Just Accepted” manuscripts appear in full in PDF format accompanied by an HTML abstract. “Just Accepted” manuscripts have been fully peer reviewed, but should not be considered the official version of record. They are accessible to all readers and citable by the Digital Object Identifier (DOI®). “Just Accepted” is an optional service offered to authors. Therefore, the “Just Accepted” Web site may not include all articles that will be published in the journal. After a manuscript is technically edited and formatted, it will be removed from the “Just Accepted” Web site and published as an ASAP article. Note that technical editing may introduce minor changes to the manuscript text and/or graphics which could affect content, and all legal disclaimers and ethical guidelines that apply to the journal pertain. ACS cannot be held responsible for errors or consequences arising from the use of information contained in these “Just Accepted” manuscripts. -
Chem 22 Homework Set 12 1. Naphthalene Is Colorless, Tetracene
Chem 22 Homework set 12 1. Naphthalene is colorless, tetracene is orange, and azulene is blue. naphthalene tetracene azulene (a) Based on the colors observed for tetracene and azulene, what color or light does each compound absorb? (b) About what wavelength ranges do these colors correspond to? (c) Naphthalene has a conjugated π-system, so we know it must absorb somewhere in the UV- vis region of the EM spectrum. Where does it absorb? (d) What types of transitions are responsible for the absorptions? (e) Based on the absorption wavelengths, which cmpd has the smallest HOMO-LUMO gap? (f) How do you account for the difference in absorption λs of naphthalene vs tetracene? (g) Thinking about the factors that affect the absorption wavelengths, why does azulene not seem to follow the trend seen with the first two hydrocarbons? (h) Use the Rauk Hückelator (www.chem.ucalgary.ca/SHMO/) to determine the HOMO-LUMO gaps of each compound in β units. The use of this program will be demonstrated during Monday's class. 2. (a) What are the Hückel HOMO-LUMO gaps (in units of β) for the following molecules? Remember that we need to focus just on the π-systems. Use the Rauk Hückelator. (b) Use the Rauk Hückelator to draw some conjugated polyenes — linear as well as branched. Look at the HOMO. What is the correlation between the phases (ignore the sizes) of the p- orbitals that make up the HOMO and the positions of the double- and single-bonds in the Lewis structure? What is the relationship between the phases of p-orbitals of the LUMO to those of the HOMO? (c) Use your answer from part b and the pairing theorem to sketch the HOMO and LUMO of the polyenes below (again, just the phases — don't worry about the relative sizes of the p- orbitals). -
![Chemistry of Acenes, [60]Fullerenes, Cyclacenes and Carbon Nanotubes](https://docslib.b-cdn.net/cover/6902/chemistry-of-acenes-60-fullerenes-cyclacenes-and-carbon-nanotubes-516902.webp)
Chemistry of Acenes, [60]Fullerenes, Cyclacenes and Carbon Nanotubes
University of New Hampshire University of New Hampshire Scholars' Repository Doctoral Dissertations Student Scholarship Spring 2011 Chemistry of acenes, [60]fullerenes, cyclacenes and carbon nanotubes Chandrani Pramanik University of New Hampshire, Durham Follow this and additional works at: https://scholars.unh.edu/dissertation Recommended Citation Pramanik, Chandrani, "Chemistry of acenes, [60]fullerenes, cyclacenes and carbon nanotubes" (2011). Doctoral Dissertations. 574. https://scholars.unh.edu/dissertation/574 This Dissertation is brought to you for free and open access by the Student Scholarship at University of New Hampshire Scholars' Repository. It has been accepted for inclusion in Doctoral Dissertations by an authorized administrator of University of New Hampshire Scholars' Repository. For more information, please contact [email protected]. CHEMISTRY OF ACENES, [60]FULLERENES, CYCLACENES AND CARBON NANOTUBES BY CHANDRANI PRAMANIK B.Sc., Jadavpur University, Kolkata, India, 2002 M.Sc, Indian Institute of Technology Kanpur, India, 2004 DISSERTATION Submitted to the University of New Hampshire in Partial Fulfillment of the Requirements for the Degree of Doctor of Philosophy in Materials Science May 2011 UMI Number: 3467368 All rights reserved INFORMATION TO ALL USERS The quality of this reproduction is dependent upon the quality of the copy submitted. In the unlikely event that the author did not send a complete manuscript and there are missing pages, these will be noted. Also, if material had to be removed, a note will indicate the deletion. UMI Dissertation Publishing UMI 3467368 Copyright 2011 by ProQuest LLC. All rights reserved. This edition of the work is protected against unauthorized copying under Title 17, United States Code. ProQuest LLC 789 East Eisenhower Parkway P.O. -
L115 Modeling the Unidentified Infrared Emission With
The Astrophysical Journal, 511:L115±L119, 1999 February 1 q 1999. The American Astronomical Society. All rights reserved. Printed in U.S.A. MODELING THE UNIDENTIFIED INFRARED EMISSION WITH COMBINATIONS OF POLYCYCLIC AROMATIC HYDROCARBONS L. J. Allamandola, D. M. Hudgins, and S. A. Sandford NASA Ames Research Center, MS 245-6, Moffett Field, CA 94035 Received 1998 July 13; accepted 1998 November 24; published 1999 January 18 ABSTRACT The infrared emission band spectrum associated with many different interstellar objects can be modeled successfully by using combined laboratory spectra of neutral and positively charged polycyclic aromatic hydro- carbons (PAHs). These model spectra, shown here for the ®rst time, alleviate the principal spectroscopic criticisms previously leveled at the PAH hypothesis and demonstrate that mixtures of free molecular PAHs can indeed account for the overall appearance of the widespread interstellar infrared emission spectrum. Furthermore, these models give us insight into the structures, stabilities, abundances, and ionization balance of the interstellar PAH population. These, in turn, re¯ect conditions in the emission zones and shed light on the microscopic processes involved in the carbon nucleation, growth, and evolution in circumstellar shells and the interstellar medium. Subject headings: infrared: ISM: lines and bands Ð ISM: individual (Orion Bar, IRAS 2227215435) Ð line: formation Ð line: identi®cation Ð line: pro®les Ð molecular data Ð radiation mechanisms: nonthermal 1. INTRODUCTION resemblance of the -
Coronene Encapsulation in Singlewalled Carbon Nanotubes
CHEMPHYSCHEM ARTICLES DOI: 10.1002/cphc.201301200 Coronene Encapsulation in Single-Walled Carbon Nanotubes: Stacked Columns, Peapods, and Nanoribbons Ilya V. Anoshkin,*[a] Alexandr V. Talyzin,*[b] Albert G. Nasibulin,[a, e] Arkady V. Krasheninnikov,[c] Hua Jiang,[a] Risto M. Nieminen,[d] and Esko I. Kauppinen[a] Encapsulation of coronene inside single-walled carbon nano- tions between the coronene molecules and the formation of tubes (SWNTs) was studied under various conditions. Under hydrogen-terminated graphene nanoribbons. It was also ob- high vacuum, two main types of molecular encapsulation were served that the morphology of the encapsulated products observed by using transmission electron microscopy: coronene depend on the diameter of the SWNTs. The experimental re- dimers and molecular stacking columns perpendicular or tilted sults are explained by using density functional theory calcula- (45–608) with regard to the axis of the SWNTs. A relatively tions through the energies of the coronene molecules inside small number of short nanoribbons or polymerized coronene the SWNTs, which depend on the orientation of the molecules molecular chains were observed. However, experiments per- and the diameter of the tubes. formed under an argon atmosphere (0.17 MPa) revealed reac- 1. Introduction Graphene nanoribbons (GNRs) are of great interest for various in SWNTs by using thermally induced fusion of the molecular applications due to their unique electronic properties.[1–7] GNRs precursors: coronene and perylene.[17] The nanoribbons exhib- -
![Helically Twisted Tetracene: Synthesis, Crystal Structure, and Photophysical Properties of Hexabenzo[A,C,Fg,J,L,Op]Tetracene](https://docslib.b-cdn.net/cover/1652/helically-twisted-tetracene-synthesis-crystal-structure-and-photophysical-properties-of-hexabenzo-a-c-fg-j-l-op-tetracene-1451652.webp)
Helically Twisted Tetracene: Synthesis, Crystal Structure, and Photophysical Properties of Hexabenzo[A,C,Fg,J,L,Op]Tetracene
SYNLETT0936-52141437-2096 © Georg Thieme Verlag Stuttgart · New York 2016, 27, 2081–2084 2081 cluster Syn lett Y. Yano et al. Cluster Helically Twisted Tetracene: Synthesis, Crystal Structure, and Photophysical Properties of Hexabenzo[a,c,fg,j,l,op]tetracene Yuuta Yanoa Hideto Itoa Yasutomo Segawaa,b Kenichiro Itami*a,b,c a Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan b JST, ERATO, Itami Molecular Nanocarbon Project, Nagoya University, Nagoya 464-8602, Japan [email protected] c Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Nagoya 464-8602, Japan Received: 25.03.2016 abtBu Accepted after revision: 25.04.2016 Published online: 17.05.2016 R R DOI: 10.1055/s-0035-1561455; Art ID: st-2016-w0208-c Abstract The synthesis, X-ray crystal structure, and photophysical properties of unsubstituted hexabenzo[a,c,fg,j,l,op]tetracene are de- scribed. Unlike the previously reported tert-butyl-substituted ana- n logues, unsubstituted hexabenzo[a,c,fg,j,l,op]tetracene showed a heli- twisted acenes R cally twisted conformation in the solid state. Density functional theory R calculations on the possible conformers were also studied. tBu “waggling” conformation Key words hexabenzotetracene, twisted acenes, polycyclic aromatic (R = H or tBu) ref. 5 hydrocarbons, nonplanar π-system Acenes, a class of polycyclic aromatic hydrocarbons (PAHs) consisting of linearly fused benzene rings, can be twisted by bulky substituents, benzannulation, or a combi- nation of the two.1 Owing to their nonplanar and chiral 1 structures, helically twisted acenes (Figure 1, a) have been “helical” conformation paid attention by organic chemists. -
Chemical Stability and Performance Influence of Choice Substituents and Core Conjugation of Organic Semiconductors
University of Massachusetts Amherst ScholarWorks@UMass Amherst Doctoral Dissertations Dissertations and Theses March 2019 CHEMICAL STABILITY AND PERFORMANCE INFLUENCE OF CHOICE SUBSTITUENTS AND CORE CONJUGATION OF ORGANIC SEMICONDUCTORS Jack Ly University of Massachusetts Amherst Follow this and additional works at: https://scholarworks.umass.edu/dissertations_2 Part of the Polymer and Organic Materials Commons, Polymer Science Commons, and the Semiconductor and Optical Materials Commons Recommended Citation Ly, Jack, "CHEMICAL STABILITY AND PERFORMANCE INFLUENCE OF CHOICE SUBSTITUENTS AND CORE CONJUGATION OF ORGANIC SEMICONDUCTORS" (2019). Doctoral Dissertations. 1516. https://doi.org/10.7275/13323135 https://scholarworks.umass.edu/dissertations_2/1516 This Open Access Dissertation is brought to you for free and open access by the Dissertations and Theses at ScholarWorks@UMass Amherst. It has been accepted for inclusion in Doctoral Dissertations by an authorized administrator of ScholarWorks@UMass Amherst. For more information, please contact [email protected]. CHEMICAL STABILITY AND PERFORMANCE INFLUENCE OF CHOICE SUBSTITUENTS AND CORE CONJUGATION OF ORGANIC SEMICONDUCTORS A Dissertation Presented By JACK THANH LY Submitted to the Graduate School of the University of Massachusetts Amherst in partial fulfillment of the requirements for the degree of DOCTOR OF PHILOSOPHY February 2019 Polymer Science and Engineering © Copyright by Jack Thanh Ly 2019 All Rights Reserved CHEMICAL STABILITY AND PERFORMANCE INFLUENCE OF CHOICE -
Dr. Jordy Bouwman
Dr. Jordy Bouwman Email: [email protected] Website: https://www.strw.leidenuniv.nl/~bouwman EDUCATION Leiden University Leiden, the Netherlands Ph.D., Natural Sciences / Astronomy October 2010 Thesis research with Prof. Dr. H.V.J. Linnartz titled: “Spectroscopy and Chemistry of Interstellar Ice Analogues”. Free University Amsterdam Amsterdam, the Netherlands M.Sc., Chemistry – Laser Sciences February 2006 Thesis title: “A new experimental setup for cavity ringdown spectroscopy on transient species”. University of Applied Sciences Rijswijk Rijswijk, the Netherlands B.Eng., cum laude, Applied Physics February 2004 Thesis title: “High-resolution infrared absorption spectroscopy on weakly bound ionic complexes”. PERSONAL GRANTS Netherlands Organisation for Scientific Research Leiden, the Netherlands Vidi Research Grant May 2017 An €800.000 personal grant for conducting three years of independent research at Leiden University, Leiden, the Netherlands. Title of grant proposal: “Hydrocarbon chemistry under exotic conditions: the case of (exo)planetary atmospheres” Netherlands Organisation for Scientific Research Nijmegen, the Netherlands Veni Research Grant July 2013 A €250.000 personal grant for conducting three years of independent research at the free electron laser FELIX at Radboud University, Nijmegen, the Netherlands. OTHER GRANTS National Aeronautics and Space Administration Berkeley (CA), USA NASA Planetary Atmospheres Program 2012 Successfully prepared and developed a $450.000 grant proposal to investigate chemical kinetics and reaction products of a number of radical-neutral reactions at Lawrence Berkeley National Laboratory. RESEARCH EXPERIENCE Universiteit Leiden Leiden, the Netherlands Non-tenure-track Assistant Professor Nov. 2016 – Present Combined experimental and computational investigations to the influence of the shape and symmetry of polyaromatic species on the appearance of the interstellar aromatic infrared bands.