ΠΑΡΑΡΤΗΜΑ ΠΗΓΕΣ ΚΑΙ ΒΑΣΕΙΣ ΔΕΔΟΜΕΝΩΝ ΓΙΑ ΦΑΣΜΑΤΟΣΚΟΠΙΑ ΟΡΓΑΝΙΚΩΝ ΕΝΩΣΕΩΝ ΕΙΚΟΝΕΣ ΦΑΣΜΑΤΟΦΩΤΟΜΕΤΡΩΝ ΚΑΙ ΦΑΣΜΑΤΟΓΡΑΦΩΝ

Transcription

1 ΠΑΡΑΡΤΗΜΑ ΠΗΓΕΣ ΚΑΙ ΒΑΣΕΙΣ ΔΕΔΟΜΕΝΩΝ ΓΙΑ ΦΑΣΜΑΤΟΣΚΟΠΙΑ ΟΡΓΑΝΙΚΩΝ ΕΝΩΣΕΩΝ ΕΙΚΟΝΕΣ ΦΑΣΜΑΤΟΦΩΤΟΜΕΤΡΩΝ ΚΑΙ ΦΑΣΜΑΤΟΓΡΑΦΩΝ ΠΥΡΗΝΙΚΟΣ ΜΑΓΝΗΤΙΚΟΣ ΣΥΝΤΟΝΙΣΜΟΣ ΥΠΕΡΑΓΩΓΙΜΟΙ ΜΑΓΝΗΤΕΣ 319

2 ΦΩΤΟΓΡΑΦΙΕΣ ΦΑΣΜΑΤΟΦΩΤΟΜΕΤΡΩΝ ΤΕΧΝΙΚΩΝ ΦΑΣΜΑΤΟΣΚΟΠΙΑΣ ΥΠΕΡΑΓΩΓΙΜΩΝ ΜΑΓΝΗΤΩΝ ΔΙΑΤΑΞΕΙΣ ΧΡΩΜΑΤΟΓΡΑΦΩΝ- ΦΑΣΜΑΤΟΜΕΤΡΩΝ ΜΑΖΩΝ 340

3 ΥΠΕΡΥΘΡΗ ΦΑΣΜΑΤΟΣΚΟΠΙΑ FT NIR (FOURIER TRANSFORM NEAR INFRARED SPECTROMETER) IR.jpg 341

4 ΥΠΕΡΥΘΡΗ ΦΑΣΜΑΤΟΣΚΟΠΙΑ FT NIR (FOURIER TRANSFORM NEAR INFRARED SPECTROMETER) ΜΕ ΜΙΚΡΟΣΚΟΠΙΟ ΥΠΕΡΥΘΡΗ ΦΑΣΜΑΤΟΣΚΟΠΙΑ FT NIR (FOURIER TRANSFORM NEAR INFRARED SPECTROMETER) (ΤΗΕΡΜΟ, NICOLET) 342

5 ΥΠΕΡΥΘΡΗ ΦΑΣΜΑΤΟΣΚΟΠΙΑ FT NIR (FOURIER TRANSFORM NEAR INFRARED SPECTROMETER) (BRUKER 22/N) ΥΠΕΡΥΘΡΗ ΦΑΣΜΑΤΟΣΚΟΠΙΑ FT NIR (FOURIER TRANSFORM NEAR INFRARED SPECTROMETER) (BRUKER VECTOR 22-NIR) 343

6 ΠΥΡΗΝΙΚΟΣ ΜΑΓΝΗΤΙΚΟΣ ΣΥΝΤΟΝΙΣΜΟΣ (παλαιά τεχνολογία με ηλεκτρομαγνήτες) 344

7 ΠΥΡΗΝΙΚΟΣ ΜΑΓΝΗΤΙΚΟΣ ΣΥΝΤΟΝΙΣΜΟΣ (ΥΠΕΡΑΓΩΓΙΜΟΙ ΜΑΓΝΗΤΕΣ) NMR-300 MHz 345

8 ΠΗΓΕΣ ΓΙΑ ΒΑΣΕΙΣ ΔΕΔΟΜΕΝΩΝ ΚΑΙ ΦΑΣΜΑΤΑ ΟΡΓΑΝΙΚΩΝ ΕΝΩΣΕΩΝ 320

9 ΦΑΣΜΑΤΑ ΟΡΓΑΝΙΚΩΝ ΕΝΩΣΕΩΝ (National Institute of Advanced Industrial Science and Technology, JAPAN) Welcome to Spectral Database for Organic Compounds, SDBS. This is a free site organized by National Institute of Advanced Industrial Science and Technology (AIST), Japan. NMR: T.Saito, K.Hayamizu, M.Yanagisawa and O.Yamamoto MS: N.Wasada ESR: K.Someno IR: S.Kinugasa, K.Tanabe and T.Tamura Raman: K.Tanabe and J.Hiraishi 321

10 (National Institute of Advanced Industrial Science and Technology, JAPAN) What's New [ Last Up Date 2006/ 4/14 ] RIO-DB (Research Information Database) is a multimedia one concerning various research information which are developed and accumulated as many AIST R&D projects. RIO-DB project aims to contribute to creation and promotion of new business from academic society to industrial community by spreading around the research information via internet. Following items are published as RIO-DB from TACC (Tsukuba Advanced Computing Center), and the contents will be continually revised. Standard * Research Information Data Base Chemistry Database of Standard Object Color: Spectral Reflectance Distribution and Corresponding Color Network Database System for Thermophysical Property Data Earth Sciences Geological Literature Earth Science Database Northwest Pacific Carbon Cycle Study Volcanoes, Strata, and Other Geologic Units in Japan Image Database of Geothermal Drill Core Samples NW-Pacific Marine Mineral Data Environmental Impact Research for Deep Seabed Mineral Resource Development Energy Integrated Spectral Data Base System for Organic Compounds (SDBS) C1-chemistry database Computed Property Data Base for Molecules (CPDB) Green & Sustainable Chemistry DataBase Fluorine Compounds Database Raman Spectra Database of Minerals and Inorganic Materials High Resolution Molecular Spectroscopy Data Base Super critical Fluid Database(AIST Tohoku) Energy Technology Data Base Data Base on Operations of Coal Liquefaction Bench Plant 322

11 Εισαγωγή σε Βάση Δεδομένων Φασμάτων (SDBS) Introduction to the Spectral Data Base System (SDBS) SDBS is an integrated spectral database system for organic compounds, which includes 6 different types of spectra under a directory of the compounds. The six spectra are as follows, an electron impact Mass spectrum (EI-MS), a Fourier transform infrared spectrum (FT-IR), a 1 H nuclear magnetic resonance (NMR) spectrum, a 13 C NMR spectrum, a laser Raman spectrum, and an electron spin resonance (ESR) spectrum. We started the studies on the spectral database system in early 1970s. The construction of the database in the present format was started in 1982 in a mainframe computer that was finished at the end of March In 2001, National Metrology Institute of Japan (NMIJ) under National Institute of Advanced Industrial Science and technology (AIST) started to manage and to maintain the SDBS. Currently, EI-MS spectrum, 1 H NMR spectrum, 13 C NMR spectrum, FT-IR spectrum, and the compound dictionary are active for correcting and maintenance of the data. Since 1997, SDBS has opened to the public with free of charge through TACC (Tsukuba Advanced Computing Center) as RIO-DB (Research Information Data Base). The total accumulated number of access almost reached 85 million at the end of August SDBS is a fact database that contains spectral pattern and has been an important database that sends information from Japan to all over the world. The numbers of the data present at the end of September 2004 were as follows. Compounds: ca compounds updated MS: ca spectra updated 1 H NMR: ca spectra updated 13 C NMR: ca spectra updated FT-IR: ca spectra updated Raman: ca 3500 spectra ESR: ca 2500 spectra Most of these spectra were measured in our institute

12 SDBS Information SDBS No.: 673 Compound Name: benzoic acid Molecular Formula: C 7 H 6 O 2 Molecular Weight: CAS Registry No.: Spectral Code: Mass : 13 C NMR : in CDCl 3 1 H NMR : 90 MHz in CDCl 3 IR : CCl 4 solution IR : KBr disc IR : nujol mull Raman : 4880 A,200 M,powder Chemical Information: 324

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15 ΠΡΟΒΛΗΜΑΤΑ ΦΑΣΜΑΤΩΝ IR&NMR (Dpt of Chemistry, UCLA) Problems in NMR and IR Spectroscopy Welcome to WebSpectra - This site was established to provide chemistry students with a library of spectroscopy problems. Interpretation of spectra is a technique that requires practice - this site provides 1 H NMR and 13 C NMR, DEPT, COSY and IR spectra of various compounds for students to interpret. Hopefully, these problems will provide a useful resource to better understand spectroscopy. This project is supported by Cambridge Isotope Laboratories and the UCLA Department of Chemistry and Biochemistry Project Director NMR Facility Contributor Professor Craig A. Merlic Dr. Jane Strouse Instructional Documents Copyright 1997 Craig A. Merlic, Barry C. Fam and The Regents of University of California Awards Solving Spectral Problems Overview of NMR Spectroscopy Notes on NMR Solvents Types of NMR Spectra Introduction to IR Spectra Table of IR Absorptions NMR Links of Interest General WebSpectra Technical Notes NMR at Widener University Widener University, Pennsylvania Spectrum Archives Organic Structure Elucidation Workbook University of Notre Dame, Indiana The FTNMR Free Induction Decay Archive Pacific Lutheran University, Washington Integrated Spectral Data Base System for Organic Compounds National Institute of Materials and Chemical Research, Japan Spectroscopic Tools Software Compilation of Educational NMR Software University of York, United Kingdom Compilation of Educational NMR Software European Molecular Biology Laboratory, Germany 327

16 ΠΡΟΒΛΗΜΑΤΑ ΑΣΚΗΣΕΙΣ ΦΑΣΜΑΤΟΣΚΟΠΙΑΣ NH 2 O CH 3 ο-anisidine 1-amino-2-methoxybenzene C 7 H 9 NO ο-ανισιδίνη 1-Αμινο-2-μεθοξυβενζόλιο 328

17 ΒΑΣΗ ΔΕΔΟΜΕΝΩΝ ΓΙΑ ΦΑΣΜΑΤΑ (National Institute of Science and Technology) Welcome to the NIST Chemistry WebBook The NIST Chemistry WebBook provides access to data compiled and distributed by NIST under the Standard Reference Data Program. The NIST Chemistry WebBook contains: Thermochemical data for over 7000 organic and small inorganic compounds: o Enthalpy of formation o Enthalpy of combustion o Heat capacity o Entropy o Phase transition enthalpies and temperatures o Vapor pressure Reaction thermochemistry data for over 8000 reactions. o Enthalpy of reaction o Free energy of reaction IR spectra for over 16,000 compounds. Mass spectra for over 15,000 compounds. UV/Vis spectra for over 1600 compounds. Gas chromatography data for over 27,000 compounds. Electronic and vibrational spectra for over 5000 compounds. Constants of diatomic molecules (spectroscopic data) for over 600 compounds. Ion energetics data for over 16,000 compounds: o o o o o o Ionization energy Appearance energy Electron affinity Proton affinity Gas basicity Cluster ion binding energies You can search for data on specific compounds in the Chemistry WebBook based on name, chemical formula, CAS registry number, molecular weight, chemical structure, or selected ion energetics and spectral properties

18 Standard Reference Data Program Data Gateway Online Databases Chemistry WebBook Hydroquinone Formula: C 6 H 6 O 2 Molecular weight: IUPAC International Chemical Identifer: o InChI=1/C6H6O2/c (8)4-3-5/h1-4,7-8H o Download the identifier in a file. CAS Registry Number: Chemical structure: This structure is also available as a 2d Mol file or as a computed 3d Mol file. Other names: 1,4-Benzenediol; p-benzenediol; p-dihydroxybenzene; p-dioxybenzene; p- Hydroquinone; p-hydroxyphenol; Arctuvin; Benzohydroquinone; Benzoquinol; Diak 5; Eldopaque; Eldoquin; Hidroquinone; Hydroquinol; HE 5; Phiaquin; Quinol; Tecquinol; Tenox HQ; 1,4-Dihydroxybenzene; 4-Hydroxyphenol; p-dioxobenzene; Hydrochinone; α- hydroquinone; β-quinol; Artra; Benzene, p-dihydroxy-; Black and White Bleaching Cream; Derma-Blanch; Dihydroxybenzene; Hydrochinon; Hydroquinole; HQ; Idrochinone; Melanex; NCI-C55834; Tequinol; USAF ek-356; 1,4-Dihydroxy-benzeen; 1,4-Dihydroxy-benzol; 1,4- Dihydroxybenzen; 1,4-Diidrobenzene; UN 2662; Dihydroquinone; Aida; component of Artra; Eldopacque; Eldopaque forte; Eldoquin forte; Hydroquinone, 1,4-benzenediol; p- Hydroxybenzene; Solaquin forte; Tecquinol tech. grade Information on this page: o Infrared Spectrum o References o Notes / Error Report Other data available: o Gas phase thermochemistry data o Condensed phase thermochemistry data o Phase change data o Reaction thermochemistry data o Henry's Law data o Gas phase ion energetics data o IR Spectrum o Mass Spectrum o UV/Visible Spectrum o Gas Chromatography Options: o Switch to calorie-based units Infrared Spectrum Go To: Top, References, Notes / Error Report 330

19 Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected 331

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22 ΒΑΣΗ ΔΕΔΟΜΕΝΩΝ ΓΙΑ ΦΑΣΜΑΤΑ (CHEM EXPER) 334

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25 ΠΡΟΒΛΗΜΑΤΑ ΓΙΑ ΦΑΣΜΑΤΑ ΟΡΓΑΝΙΚΩΝ ΕΝΩΣΕΩΝ 337

26 Problem 7 - IR spectrum C 6 H 10 : MW = 82 Problem 7-1 H NMR spectrum (CDCl 3, 500 MHz) 338

27 Problem 7-13 C NMR spectrum (CDCl 3, 125 MHz) 339

28 ΦΩΤΟΓΡΑΦΙΕΣ ΦΑΣΜΑΤΟΦΩΤΟΜΕΤΡΩΝ ΤΕΧΝΙΚΩΝ ΦΑΣΜΑΤΟΣΚΟΠΙΑΣ ΥΠΕΡΑΓΩΓΙΜΩΝ ΜΑΓΝΗΤΩΝ ΔΙΑΤΑΞΕΙΣ ΧΡΩΜΑΤΟΓΡΑΦΩΝ- ΦΑΣΜΑΤΟΜΕΤΡΩΝ ΜΑΖΩΝ 340