VIŠEDIMENZIJSKA NMR SPEKTROSKOPIJA
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1 VIŠEDIMENZIJSKA NMR SPEKTROSKOPIJA kôd 34I7 šk.god. 2008/09. nositelj kolegija: prof. dr. sc. Predrag Novak
2 ISPIT: 2 parcijalna ispita, seminar, usmeni pristupanje parcijalnim ispitima je obvezatno studenti koji postignu ukupno >60% na svakom od dva parcijalna ispita osloboñeni su pismenog dijela ispita studenti koji postignu ukupno % osloboñeni su ispita ako su održali i seminarsko izlaganje (ocjena izvrstan, 5) 5 ocjena: pismeni dio ispita (svi parcijalni ili redovni pismeni u ispitnom roku) 50% ukupne ocjene usmeni dio ispita do 40% (izvodi se nakon održanog cijelog kolegija i obuhvaća kompletno gradivo) seminarsko izlaganje do 10 % ukupna ocjena ispita nakon održanog kolegija: kombinacija pismenog i usmenog dijela ispita te seminara pismeni dio ispita % ocjena pismenog dijela ispita dovoljan (2) usmeni dio: sukladno prosudbi nastavnika % % % dobar (3) vrlo dobar (4) izvrstan (5)
3 CILJ KOLEGIJA: upoznavanje s osnovnim principima spektroskopije nuklearne magnetne rezonancije visoke rezolucije osnovni parametri NMR Spektrometri NMR jednodimenzijske tehnike NMR korelacijska (dvo- i višedimenzijska) spektroskopija NMR Spektroskopija NMR u čvrstom stanju Interpretacija spektara uloga spektroskopije NMR u suvremenoj strukturnoj analizi
4 Nastavni sadržaj Spin jezgre i rezonancija Vektorski model Puls Pulsni slijed ili sekvenca Spinska jeka Koherencija Gradijenti magnetnoga polja
5 Vremena opuštanja Kemijski pomaci i konstante sprega Spinski sustavi NMR spektrometri Korelacijska spektroskopija preko kemijskih veza Nuklearni Overhauser-ov efekt (NOE) Korelacijska spektroskopija kroz prostor
6 Protokol za odreñivanje 2D strukture molekula Tehnike za odreñivanje konformacije i 3D strukture - konformacijska analiza (NMR + molekulsko modeliranje) Interakcije molekula NMR u čvrstom stanju - dipolarne interakcije i anizotropija kemijskih pomaka Spregnuta tehnika LC-NMR
7 LITERATURA Obvezna literatura: 1. T. D. W. Claridge, High Resolution NMR Techniques in Organic Chemistry, Pergamon, Amsterdam, H. Friebolin, Basic One- and Two-Dimensional NMR Spectroscopy, VCH, Weinheim, J. Keeler, Understanding NMR Spectroscopy, Wiley, Chichester, Dopunska literatura: 1. W.R. Croasmun, R.M.K. Carlson, Two-dimensional NMR spectroscopy- Application for chemists and biochemists, VCH, Cambridge, Solid state NMR spectroscopy Principles and Applications, ed. M.J. Duer, Wiley, Znanstveni članci
8 POVIJESNI RAZVOJ NMR-a W. Pauli - teorijski temelji NMR Rabi i sur. - dokaz o postojanju nuklearnog spina ( molekulski snop LiCl) Nobelova nagrada iz fizike Rabiju Bloch (Stanford) i Purcell (Harvard)- prvi uspješni eksperimenti efekta NMR Nobelova nagrada iz fizike za NMR Blochu i Purccelu Prvi komercijalni NMR spektrometar (Varian 30 MHz) Spektrometri od 100 MHz Pulsni spektrometri s Fourierovom transformacijom Spektrometri od 400 MHz Dvodimenzijske metode i tehnike (2D NMR)
9 1970. Oslikavanje magnetnom rezonancijom (magnetic resonance imaging, MRI) Nobelova nagrada iz kemije za NMR, R. R. Ernst Magnet od T (750) MHz Magnet od T (900 MHz) Prvi komercijalni 900 MHz spektrometar Nobelova nagrada iz kemije za NMR, K. Wütrich Nobelova nagrada iz medicine za MRI, P. Lauterbur i P. Mansfield (fizičari) Magnet od T (950 MHz)
10 Spektar elektromagnetnoga zračenja γ zrake E(kJ/mol) X zrake UV prijelazi elektrona IR vibracije mikrovalovi rotacije radiovalovi prijelazi spinova λ,cm NMR ultraljubičasto vidljivo blisko srednje daleko 200 nm 400 nm 800 plavo crveno cm -1
11 ICE NMR Integrirani NMR sustav- INCA BEST NMR 900 MHz 950 MHz 950 MHz
12 NMR visoke rezolucije Prvi publicirani NMR spektar visoke rezolucije, 30 MHz NMR spektar iste molekule, 300 MHz 2D TPPI-NOESY spektar azitromicina, 500 MHz 3D HMQC-TOCSY NMR spektar azitromicina 500 MHz
13 Sprega tekućinske kromatografije i NMR-a NMR s SGI ili PC (windows) HPLC s PC
14 LC-SPE-NMR-MS sustav
15 MRI/MRS sustav
16 Spin jezgre i rezonancija P = I h/2π µ = γp I = (0, 1/2, 1, 3/2,...7)
17 Jezgra s kvantnim brojem I može imati 2I n + 1orijentaciju B 0 =0 β α I = 1/2-1/2 1/ I = 1 I = 3/2-3/2-1/2 1/2 3/2 energija Svojstva nekih jezgri sa spinom ½ izotop 1 H 3 H 13 C 15 N 19 F 29 Si 31 P a ako ima 100% 3 H Prorodna zastupljenost (%) NMR frekvencija (MHz) B 0 =11.7 T Relativna osjetljivost a 1.76 x x x x 10-2
18 Dogovorom je prihvaćeno da je smjer primjenjenog magnetnog polja smjer osi z u Cartesijevom koordinatnom sustavu z Frekvencija precesije ili Larmorova frekvencija x y µ = γp
19 Utjecaj magnetnog polja Smjesti li se jezgra u vanjsko magnetsko polje B 0, ona će se na smjer magnetnog polja usmjeriti paralelno ili antiparalelno. Kada energija zračenja koja djeluje na jezgru postane jednaka razlici energije izmeñu dva stanja spina, postiže se uvjet nazvan rezonancija. Energija potrebna za preskok spina karakteristična je za vrstu atomske jezgre. hν Magnetno polje spin orijentiran u smjeru vanjskog magnetnog polja antiparalelni spin
20 Rezonancija B 0 0 µ = γp B 0 =0 E P = Ih/2 π E = -µ 0 B 0 = -γhib 0 /2π E = γhb 0 /2π E = hν ν = γb 0 /2π Osnovni uvjet rezonancije ν 1 = ν 0
21 Boltzmanova raspodijela N α / N β = e E/RT N- broj jezgri R- plinska konstanta T- temperatura Samo 1 jezgra na milijun više u osnovnom energijskom stanju!!
22 nekad danas
23 vremenska domena frekvencijska domena + e iωt = cos ωt + isin ωt f(ω) = f(t) e iωt dt - realno imaginarno Apsorpcijski sigal Disperzijski sigal
24 Vektorski model z M 0 x y S obzirom da ima više istovrsnih spinova u stanju α vektor ukupne magnetizacije ima smjer + z
25 Radiofrekventni puls Pulsni kut Φ = 360γB 1 t p /2π
26 Pozitivna apsorpcija Pozitivna disperzija negativna apsorpcija Negativna disperzija
27 Pulsni slijed 90 x 180 y Radiofrekventni pulsevi 90 x 90 x t 2 Jezgra A ( 1 H) t 1 rasprezanje Jezgra X ( 13 C, 15 N) G 1 G 2 G 3 Gradijentni pulsevi
28 NMR parametri a) Vremena a) Vremena opuštanja ili ili relaksacije ) vrijeme opuštanja spin-rešetka (longitudinalno),t 1 dm z /dt = (M 0 -M z )/T 1 Blochova jednadžba Intenzitet NMR signala
29 ) vrijeme opuštanja spin-spin (transverzalno), T 2 dm x /dt = (M x )/T 2 dm y /dt = (M y )/T 2 Širina NMR linija ν 1/2 = 1/T 2 vrijeme
30 Mehanizmi opuštanja spin-rešetka 1/T 1 uk = 1/T 1 DD + 1/T 1 CSA + 1/T 1 SR + 1/T 1 SC DD- dipol-dipol (najučinkovitiji) CSA- anizotropija kemijskog pomaka SR- spinska rotacija (rotori npr. CH 3 ) SC- skalarna sprega (bliska Larmorova frekvencija 13 C- 37 Br)
31 b) Kemijski pomak, nuklearno zasjenjenje Levitt A Za izotropni medij σ A = σ dia + σ para + Σσ A X x elektroni Elektroni koji okružuju jezgru A stvaraju magnetno polje (zasjenjenje) koje utječe na ukupno magnetno polje koje osjećaju jezgre
32 B ef = B 0 - B ind B ind = σ ef B 0 B ef = B 0 - σ ef B 0 = (1- σ ef ) B 0 ν = γb 0 /2π Uvjet rezonancije ν = γ (1- σ ef ) B 0 / 2π Referentna δ Skala δ uzorak = ν uzorak - ν referentno / ν referentno = ν (Hz) / ν referentno (MHz) Skala u ppm!
33 δ(ppm) =10 6 (ν - ν ref / ν osc ) Izračunajte kemijski pomak za protone u CHBr 3, CH 2 Br 2 i CH 3 Br ako su položaji signala u 1 H NMR spektru snimanom na 90 MHz instrumentu (B 0 = 2.11T) redom 614 Hz, 441 Hz i 237 Hz 6,82 ppm 4,90 ppm 2.63 ppm Pri kojoj frekvenciji bi rezonirali ti protoni na instrumentu koji radi na B 0 = 7.05 T? 2046 Hz 1470 Hz 789 Hz
34 Skala za različite jezgre Za protone kiseline aldehidi aromati amidi Alkoholi, protoni u α- položaju ketona olefini alifati Za ugljike C=O ketona aromati konj. alkeni olefini Alifatski CH 3, CH 2, CH C=O kiselina Aldehida, estera Ugljici u susjedstvu alkohola, ketona
35 Levitt Anizotropija kemijskog pomaka (CSA) U NMR-u tekućina gibanje (tumbanje) molekula uzrok je simetričnosti vremenski uprosječenog elektronskog zasjenjenja. U NMR-u čvrstog stanja, molekule se ne gibaju izotropno pa kemijski pomak ne ovisi samo o kemijskom identitetu atoma nego i o prostornom odnosu izmeñu molekule i vanjskog magnetnog polja. Vjerojatnost orijentacije H cs <3cos 2 θ 1>, Β 0 Spektar krutine Pojedinačni signali
36 Anizotropija kemijskog pomaka i prstenaste struje
37 c) Konstanta sprege spin-spin Konstanta sprege spin-spin Spinsko stanje susjedne jezgre može utjecati na energetske razine promatrane jezgre. Za takve jezgre kažemo da su meñusobno spregnute preko jedne ili više kemijskih veza Energetski dijagram. Svaki spin sada ima dvije podrazine ovisno o stanju spina s kojim je u sprezi Razlika izmeñu dvije linije dubleta se zove konstanta sprege J i ima jedinicu Hz Način sprezanja bitan je za identifikaciju spinskog sustava u molekuli i za odreñivanje njene strukture
38 Konstanta sprege spin-spin, J(Hz) n J AX = n J AX OD + n J AX SD + n J AX FC OD orbitalno-dipolarna interakcija orbitalnog momenta elektrona i spina jezgre SD spin-dipolarna interakcija spinova elektrona i jezgre FC Fermijev kontaktni član ( interakcija magnetnih momenata jezgre i s elektrona)
39 Br H Br C C Br H H Promatrajmo -CHBr 2 proton u molekuli. On je pod utjecajem spinova susjednih protona. Postoje 4 moguće kombinacije spinova: 1 : 2 : 1 triplet
40 Br H Br C C Br H H J J
41 Homonuklearna sprega J : 2 spina 4 razina Spinsko stanje energija αα αβ ν 0 ν ν 0 ν J J βα ββ ν 0 + ν ν 0 + ν J J Levitt prijelaz energija 1 1 ν 0 J ν 0 + J ν 0 J ν 0 + J
42 Heteronuklearna sprega J : 2 spina Levitt Heteronuklearna sprega J : 3 spina Levitt
43 Heteronuklearna sprega J : 4 spina Spektri se mogu pojednostavniti rasprezanjem Levitt
44 Pascalov trokut relativni odnosi intenziteta signala :
45 Konstante sprega spin-spin H H J = 2-6 Hz H H J = 5-14 Hz J = 2-13 Hz H H C C C H H J = 0-7 Hz cis - J = 2-15 Hz trans - J = Hz
46 Ovisnost sprege 1 J CH i hibridizacije 1 J CH ~ 5 (%s) %s J/Hz J/Hz exp etan sp eten sp etin sp
47 Spin-spin sprege kroz tri veze Martin Karplus je pokazao da vicinalna sprega izmeñu 1 H atoma ovisi o diedarskom kutu izmeñu njih. Ova relacija se može iskazati pomoću Karplusove jednadžbe: J(θ) 2 J ( θ ) = Acos ( θ ) + B cos( θ ) + C θ A, B, i C su empirijski odreñeni parametri. θ Sprega J omogućuje procjenu molekulske konformacije!
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