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Microwave Studies of Glycerol F.J. Lovas, and D.F Plusquellic NIST and V.V. Ilyushin and R.A. Motiyenko Institute of Radio Astronomy of NASU.

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Presentation on theme: "Microwave Studies of Glycerol F.J. Lovas, and D.F Plusquellic NIST and V.V. Ilyushin and R.A. Motiyenko Institute of Radio Astronomy of NASU."— Presentation transcript:

1 Microwave Studies of Glycerol F.J. Lovas, and D.F Plusquellic NIST and V.V. Ilyushin and R.A. Motiyenko Institute of Radio Astronomy of NASU

2 Outline Background on Studies of Polyols (for astronomy) MW Study of Glycerol: ab Initio calculations Prior free jet study (60 - 78 GHz) FTMW study (9 - 26.5 GHz) Summary

3 Glycerol: CH 2 OHCHOHCH 2 OH Sweet, colorless, viscous liquid Results from hydrolysis of fats & oils Many applications: pharmaceuticals & cosmetics chemical stabilizer plasticizer coatings moisturizer adhesives & lubricants

4 Sugars and Polyols in Space C 2 sugar: “Interstellar Glycolaldehyde: The First Sugar” J.M. Hollis, F.J. Lovas, & P.R. Jewell, Ap. J. 540, L107 (2000) “Green Bank Telescope Observation of Glycolaldehyde” Hollis, Jewell, Lovas & Remijan, ApJ 613, L45 (2004) C 2 sugar alcohol: “Interstellar Antifreeze: Ethylene Glycol” Hollis, Lovas, Jewell, & Coudert, Ap. J. 571, L59 (2002) “Ethylene glycol in comet C/1995 O1 (Hale-Bopp)” Crovisier, et al. Astron. Astrophys. 418, L35 (2004). C 3 sugars: “GBT Detection of New Interstellar Aldehydes: Propenal and Propanal” Hollis, Jewell, Lovas, Remijan & Møllendal, Ap. J. 610, L21 (2004). Negative result on glyceraldehyde, C 3 H 6 O 3

5 Sugars and Polyols in Space C 3 sugars: “1,3-Dihydroxyacetone in Sgr B2(N-LMH): The First Interstellar Ketose” S.L. Widicus Weaver & G.A. Blake Ap. J. 624, L33 (2005); erratum Ap. J. 632, Li63 (2005) “Investigating the Limits of Chemical Complexity in Sagittarius B2(N): A Rigorous Attempt to confirm 1,3-dihydroxyacetone” Apponi, Halfen, Ziurys, Hollis, Remijan & Lovas Ap. J. 643, L29 (2006) 63 new transitions of DHA were sought but no plausible emission was observed for 97% of these

6 Murchison and Murray Meteorite Studies Polyols in Meteorites by GC-MS Carbonaceous meteorites as a source of sugar-related organic compounds for the early Earth“ Cooper, Kimmich, Belisle, Sarinana, Brabham & Garrel, Nature 414, 879 (2001). “Murchison meteorite is generally used as the standard reference for organic compounds in Extraterrestrial material.” CarbonsSugarsSugar AlcoholsSugar Acids C2C2 ---ethylene glycol ---- C3C3 dihydroxyacetoneglycerolglyceric acid C4C4 ---Erythritol & Threitol erythronic acid & threonic acid C5C5 ---ribitol & isomers ribonic acid & isomers

7 Prior Lab and Theoretical Studies Ab Initio study of ethylene glycol and glycerol: Teppen et al. J. Mol. Struct. 314, 169 (1994). Found 11 stable conformers for glycerol “Free jet investigation of the rotational spectrum of glycerol” G. Maccaferri, W. Caminati, & P.G. Favero, J. Chem. Soc. Faraday Trans. 93, 4115 (1997). Identified the 2 lowest energy conformers in the 60 – 78 GHz range for the normal and tri-OD species

8 (1) G'Gg'gg' E = 0.0 cm -1 (2) GGtg'g' E = 34.4 cm -1 (3) GGgg'g' E = 207.6 cm -1 (4) G'Gg'gt E = 240.4 cm -1 (5) GG'tg'g E = 245.9 cm -1 Five lowest energy conformers of glycerol and their relative energies from ab initio MP2 aug-cc-pVTZ basis set with zero point corrections

9 NIST Mini-FTMW Spectrometer

10 Mirror-Mounted Heated Reservoir Nozzle

11 A1 A2 Conformer 1 Conformer 2 Conformer 5 a-type * * * C1 B1 B2

12 ParameterG'Gg'gg' (1) ab initio MP2 GGtg'g' (2) ab initio MP2 Another Conformer like (2)? A (MHz)4297.81022(11)4327.5 0.7%6258.33735(19)6307.9 0.8%6255.3793(13) B (MHz)3165.445328(94)3206.1 1.3%2283.292415(96)2306.4 1.0%2266.82639(79) C (MHz)2540.440776(96)2583.4 1.7%2015.899871(84)2042.1 1.3%2002.27853(76) Δ J (kHz)1.4863(18)0.5251(10)0.5004(80) Δ JK (kHz)1.5133(52)0.1784(32)0.172(35) Δ K (kHz)2.8869(42)7.520(16)7.97(28) δ J (kHz)0.34223(93)0.03254(34)0.0367(45) δ K (kHz)0.9786(57)-0.649(14)-0.97(35) N lines 14513627 rms (MHz)0.0590.0510.0022 Energy (cm -1 )0.034.4 Two Lowest Energy Conformers of Glycerol C1

13 ParameterGGgg'g' (3)ab initio MP2 A (MHz)6224.6024(16)6265.16 0.3% B (MHz)2270.72466(40)2292.16 0.9% C (MHz)2011.66540(46)2038.19 1.3% Δ J (kHz)0.5208(44) Δ JK (kHz)0.138(26) Δ K (kHz)8.02(37) δ J (kHz)0.0303(17) δ K (kHz)-0.48(14) N lines 30 rms (MHz)0.0034 Energy (cm -1 )207.6 New Conformer (3) at 207 cm -1 C1

14 Parameter GG'tg'g (5) v=0 GG'tg'g (5) v=1 ab initio MP2 A (MHz)8208.24389(28)8208.24979(28)8295.01 1.0% B (MHz)1986.495283(71)1986.495966(72)2003.02 0.3% C (MHz)1712.662887(76)1712.659143(75)1728.10 0.9% Δ J (kHz)0.18335(74)0.18249(74) Δ JK (kHz)2.4295(34)2.4354(32) Δ K (kHz)8.406(38)8.415(38) δ J (kHz)0.02318(16)0.02363(16) δ K (kHz)1.146(11)1.109(12)  E (MHz) 41.9254 N lines 180 rms (MHz)0.0025 Energy (cm -1 )245.9 C1 Second New Conformer at 246 cm-1 with OH Tunneling

15 Measured and calculated dipole moments for glycerol conformers G'Gg'gg' (1) MeasuredMP2Diff. % μaμa 0.780(6) D-0.81 D3.8 μbμb 0.30(2) D 0.30 D0.0 μcμc 1.134(4) D 1.25 D10.2 GGtgg' (2) MeasuredMP2Diff. % μaμa 1.749(3) D-1.86 D6.3 μbμb 0.901(2) D-1.04 D15.5 μcμc 0.161(2) D-0.13 D18.7 GGgg'g' (3) Measured a MP2Diff. % μaμa ≈1.7 D-1.61 D5.3 μbμb ≈0.2 D-0.20 D0.0 μcμc ≈1.7 D 2.22 D30.3 a Estimated from intensity comparisons GGtg'g (5) MeasuredMP2Diff. % μaμa 2.77(5) D-3.02 D6.9 μbμb 1.47(7) D-1.20 D18.4 μcμc ≈0. D 1.03 D---

16 Summary FTMW spectrum yielded 4-5 conformers Ab initio calculations aided new conformer identification Dipole moments determined & aided assignments GBT data covered good candidate lines for conformers 1 & 2, but no signals observed down to 5 – 10 mK noise level

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