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CHIRPED-PULSE FOURIER TRANSFORM MICROWAVE SPECTROSCOPY OF RE12 CHIRPED-PULSE FOURIER TRANSFORM MICROWAVE SPECTROSCOPY OF 2-CHLORO-3-FLUOROPYRIDINE AND 2-CHLORO-6-FLUOROPYRIDINE Sean Arnold, J. Chase Chewning & Gordon Brown Department of Science and Mathematics, Coker College, Hartsville, SC, 29550 USA

Purpose: Measure and assign the rotational spectra of 2-Cl-3-F-Pyridine and 2-Cl-6-F-Pyridine Instrumentation test: Is our chirped-pulse spectrometer capable of dealing with two nuclear quadrupoles? 2-chloro-3-fluoropyridine 2-chloro-6-fluoropyridine

Spectrometer Diagram 240 MHz

250 MHz Chirped Pulse:

Chirped-Pulse Microwave Spectrometer

CP-FTMW Resolution Low-Res 20 μs FID Peak Width ~130 kHz (FWHM) Doppler Splitting ~ 70. kHz Hi-Res

Experimental: 2-Cl-3-F-Pyridine Frequency (MHz) 10,000 signal averages (approximately 40 hours of measurement time) 100 μs FID 50 psi backing pressure (He/Ne mix) Sample evaporated at room temperature

Experimental 2-Cl-6-F-Pyridine Frequency (MHz) 10,000 signal averages (approximately 40 hours of measurement time) 100 μs FID 50 psi backing pressure (He/Ne mix) Sample heated in nozzle to ~80° C

2-Cl-3-F-Pyridine Assignments

2-Cl-3-F-Pyridine Assignments

2-Cl-6-F-Pyridine Assignments

Rotational Parameters for 2-chloro-3-fluoropyridine 2-chloro-3-fluoropyridine (35Cl) 2-chloro-3-fluoropyridine (37Cl) B3LYP/ 6‑311++g(d,p) Experimental A (MHz) 2936.0358 2949.4216 (38) 2920.3469 2940.894 (13) B (MHz) 1595.7478 1612.22964 (87) 1563.4143 1570.9766 (12) C (MHz) 1033.8474 1042.2833 (11) 1018.2773 1023.8501 (17) DJ (kHz) 0.049 0.035 (13) 0.048 0.038 (16) 3/2 Χaa N(MHz) 0.745 0.554 (66) 0.62474 0.45 (12) ¼ Χbb – Χcc N(MHz) -1.680 -1.631 (19) -1.6595 -1.621 (41) 3/2 Χaa Cl(MHz) -102.333 -107.400 (58) -81.022 -84.98 (21) ¼ Χbb – Χcc Cl(MHz) 2.805 2.276 (18) 2.2729 1.924 (78) Number of Assigned Lines N/A 317 155 OMC (MHz) 0.0090 0.0235 Δ (amu*A2) -0.0000025 0.062 -0.000016 -1.11

Rotational Parameters for 2-chloro-6-fluoropyridine 2-chloro-6-fluoropyridine (35Cl) 2-chloro-6-fluoropyridine (37Cl) B3LYP/ 6‑311++g(d,p) Experimental A (MHz) 3412.8187 3420.8161 (15) 3403.8890 3411.8877 (21) B (MHz) 1245.8076 1258.4740 (17) 1211.4569 1223.9568 (17) C (MHz) 912.6544 919.9140 (13) 893.46823 900.71002 (61) DJ (kHz) 0.0371 0.027 (19) - 3/2 Χaa N (MHz) 2.73374 2.166 (99) 2.70 2.51 (13) ¼ (Χbb – Χcc) N (MHz) -1.70307 -1.608 (17) -1.697 -1.590 (21) Χab N (MHz) -1.56 -1.45 (85) 3/2 Χaa Cl(MHz) -86.401 -89.90 (12) -68.724201 -71.33 (18) ¼ Χbb – Χcc Cl(MHz) -0.13151 -0.560 (19) -0.00125 -0.327 (26) Χab Cl (MHz) -33.48 -34.23 (49) -25.8 -26.8 (20) Number of Assigned Lines N/A 153 111 OMC (MHz) 0.00814 0.0217 Δ (amu*A2) -0.000041 0.0592 -0.000016 0.0607

Conclusions: Measured 8-18.5 GHz spectra of the two molecules Determined experimental rotational and quadrupole coupling constants Successfully measured and analyzed compounds with two nuclear quadrupoles 2-chloro-3-fluoropyridine 2-chloro-6-fluoropyridine

Acknowledgements National Science Foundation (CHE-1213560) American Chemical Society-Petroleum Research Fund (PRF #50746-UN16) South Carolina EPSCoR/IDeA GEAR:RE Program Coker College Sean Arnold Chase Chewning