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LASER INDUCED FLUORESCENCE STUDY OF B-A TRANSITION OF ISOPROPOXY Rabi Chhantyal-Pun, Terry Miller Department of Chemistry The Ohio State University Jinjun.

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Presentation on theme: "LASER INDUCED FLUORESCENCE STUDY OF B-A TRANSITION OF ISOPROPOXY Rabi Chhantyal-Pun, Terry Miller Department of Chemistry The Ohio State University Jinjun."— Presentation transcript:

1 LASER INDUCED FLUORESCENCE STUDY OF B-A TRANSITION OF ISOPROPOXY Rabi Chhantyal-Pun, Terry Miller Department of Chemistry The Ohio State University Jinjun Liu Department of Chemistry The University of Louisville ~~

2 Motivation I * J. J. Orlando, G. S. Tyndall, T. J. Wallington, Chem. Rev. 103, 4657 (2003)

3 Motivation II: pseudo Jahn-Teller Effect *68(10) cm -1 *J. Jin et. al. J. Chem. Phys. 121, 11780 (2004) ** B3LYP/6-31g(d) - Dillon J. and Yarkony D. J. Chem. Phys. 130, 154312 (2009) B A X ~ ~ ~ *TG14, MSS 2010 ~ ~ *in plane transition 27164.433(4) cm -1 TI15

4 CH 3 CH(ONO)CH 3 / He General Valve ControllerDG535 Pulse Generator XeF Excimer Laser Nd:YAG Laser Sirah Dye Laser Nozzle T0T0 PMT Q-Switch Flash Lamp T 0 / GPIB T0T0 Lens Frequency Doubler Precursor preperation: CH 3 CHOHCH 3 /H 2 SO 4 /NaNO 2 Experimental apparatus CH 3 CHOCH 3 NO

5 Exp. MethodA-X separation (cm -1 ) LIF58.1 DF**68 * * J. Jin et. al. J. Chem. Phys. 121, 11780 (2004) 0 1 2 ν = CO str -C. Carter et. al., J Phys Chem A, 104, 9165 (2000) * * * * B-X transition of IsopropoxyB-A transition of Isopropoxy ~~

6 B-A transitions of Isopropoxy ~~ * Interference from other hot bands * * -568.9 cm -1 -(568.9+566.1) cm -1

7 B-A B-X ~~~~ * Interference from other hot bands Rotational contour comparison -568.9 cm -1 -(568.9+566.1) cm -1 * *

8 B-X transition B 2 A’ A 2 A’’ X 2 A’ ~ ~ ~ in-plane (b / c type) ~~ - Asymmetric rigid rotor Hamiltonian with spin rotation (75K) -Rotational and spin rotation constants obtained from previous high resolution exp result (TG14, MSS 2010) (b) (a) (c) -b3lyp/6-31+g(d)

9 B-A transition 27103.6 cm -1 B 2 A’ A 2 A’’ X 2 A’ ~ ~ ~ ~ ~ out of plane (a type) ~~ - Asymmetric rigid rotor Hamiltonian with spin rotation (75K) - Rotational and spin rotation constants same as the X state 60.7(7) cm -1 (b) (a) (c) -b3lyp/6-31+g(d)

10 Conclusion X and A state are separated by 60.7(7) cm -1. B-A is primarily an a-type transition whereas B-X is primarily a c-type transition consistent with X and A states being A’ and A’’ symmetry respectively. Future work: take high resolution scan of B-A band to resolve the spin rotation structure ~~ ~~ ~ ~ ~~ ~ ~

11 Acknowledgement Miller group members -Prof. Terry Miller -Dr. Dmitry Melnik -Dr. Dianping Sun -Dr. Mourad Roudjane -Dr. Takashige Fujiwara -Neal Kline -Terrance Codd -Meng Huang

12 Motivation II: pseudo Jahn-Teller Effect in cm -1 ethoxyiso-propoxy Calc †† w/o ZPE w/o ΔE PJT (C s -C s )+335-122 w ΔE PJT (C 1 -C s )+340-24 w/ ZPE+508-46 Expt. † +355(10)-68(10) PJT: pseudo-Jahn-Teller ΔE PJT =98 cm -1 † J. Jin et. al. J. Chem. Phys. 121, 11780 (2004). †† B3LYP/6-31g(d) iso-propoxy ethoxy

13 Type II B-A bands of Isopropoxy ~~ 61.9 Type I Type II

14

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