Angela Y. Chung, Eric A. Arsenault, and Stewart E. Novick

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Presentation transcript:

Angela Y. Chung, Eric A. Arsenault, and Stewart E. Novick Nitrogen splittings here, there, and everywhere: A Reinvestigation of the Electronic Properties of 2-Bromopyridine with High Resolution Microwave Spectroscopy Angela Y. Chung, Eric A. Arsenault, and Stewart E. Novick

High Resolution Microwave Spectroscopy and 2-bromopyridine

Predicted Rotational Spectrum of 2-bromopyridine assigned transitions 81BrC5H4N 79BrC5H4N

14N Hyperfine Structure * * 𝐽 𝐾 𝑎 ′′ 𝐾 𝑐 ′′ ′′ 𝐹 1 ′′ 𝐹 2 ′′ ← 𝐽 𝐾 𝑎 ′ 𝐾 𝑐 ′ ′ 𝐹 1 ′ 𝐹 2 ′ F1 = J + I1 (I1 = 3/2; spin of 79Br, 81Br) F2 = F1 + I2 (I2 = 1; spin of 14N) *Caminati, W.; Forti, P. Chem. Phys. Lett. 1972, 15, 343349.

Spectroscopic Parameters of 79BrC5H4N from ab initio and experiments MP2/ 6-311++G(d,p) aug-cc-pVTZ (anharmonic) Caminati & Forti This work A0 /MHz 5886 5886* 5869.7(2) 5869.9333(16) B0 /MHz 1020 1030* 1026.139(3) 1026.14510(26) C0 /MHz 869 876* 873.377(2) 873.37532(20) DJ /kHz -- 0.02989* 0.0308(9) DJK /kHz 0.203* 0.203(11) DK /kHz 1.08* 1.52(39) d1 /Hz -5.3* -5.3(11) d2 /Hz -0.80* -0.81(19) 79Braa /MHz 553.65 474.72* 552.2(12) 551.750(27) 79Brbb /MHz -299.43 -262.12* -304.4(6) -304.172(21) 79Brcc /MHz -254.22 -212.60* -248.1(23) -247.578(32) |79Brab| /MHz 0.2885 -0.6896* 14Naa /MHz -0.0297 -0.15696* -0.085(12) 14Nbb /MHz -2.996 -2.9440* -3.005(12) 14Ncc /MHz 3.026 3.1009* 3.090(17) |14Nab|/MHz 2.946 -2.7806* 2.98(28) Nlines 44 172 RMS /kHz 50 2.5 *During the conference and in following communications we were clarified on an issue with our Gaussian calculations. Specifically that without the keyword “density=current” the calculation would run with the initial calculation wavefunction rather than the wavefunction of the specified theory level. The MP2/6-311G++(d,p) calculation presented here has been re-run, however the MP2/aug-cc-pVTZ calculation is still in progress. We would like to thank Mark Marshall for his assistance. Caminati, W.; Forti, P. Chem. Phys. Lett. 1972, 15, 343349.

Spectroscopic Parameters of 2-bromopyridine 79BrC5H4N 81BrC5H4N Caminati & Forti This work A0 /MHz 5869.7(2) 5869.9333(16) 5869.9(3) 5869.9260(17) B0 /MHz 1026.139(3) 1026.14509(25) 1015.526(4) 1015.52827(28) C0 /MHz 873.377(2) 873.37532(20) 865.669(3) 865.67201(20) DJ /kHz -- 0.0308(9) 0.0304(10) DJK /kHz 0.203(11) 0.204(11) DK /kHz 1.53(39) 1.53(38) d1 /Hz -5.2(11) -5.2(12) d2 /Hz -0.81(19) -0.78(20) Braa /MHz 552.2(12) 551.750(23) 460.4(20) 460.899(23) Brbb /MHz -304.4(6) -304.172(19) -252.6(7) -254.098(21) Brcc /MHz -248.1(23) -247.578(32) -207.9(33) -206.801(32) 14Naa /MHz -0.085(12) -0.090(12) 14Nbb /MHz -3.005(12) -3.001(12) 14Ncc /MHz 3.090(17) 3.091(17) 14Nab /MHz -2.99(28) -2.73(34) Nlines 44 172 173 RMS /kHz 50 2.5 Caminati, W.; Forti, P. Chem. Phys. Lett. 1972, 15, 343349.

Structural Parameters for 2-bromopyridine MP2/ 6-311++G(d,p) aug-cc-pVTZ Caminati & Forti This work C-Br Bond Length r0 /Å 1.903 1.890 1.88(1) 1.8983(39) Br NQC Asymmetry Parameter a (79BrC5H4N, 81BrC5H4N) -0.0817, -0.0817 -0.1043*, -0.1054* -0.102(4), -0.097(7) -0.1026(5), -0.1026(5) a is a measure of the asymmetry of the nuclear quadrupole coupling tensor, where  = 𝜒 𝑏𝑏 − 𝜒 𝑐𝑐 𝜒 𝑎𝑎 *During the conference and in following communications we were clarified on an issue with our Gaussian calculations. Specifically that without the keyword “density=current” the calculation would run with the initial calculation wavefunction rather than the wavefunction of the specified theory level. The MP2/6-311G++(d,p) calculation presented here has been re-run, however the MP2/aug-cc-pVTZ calculation is still in progress. We would like to thank Mark Marshall for his assistance. Caminati, W.; Forti, P. Chem. Phys. Lett. 1972, 15, 343349.

Pyridine vs. 2-bromopyridine Structural Analysis MP2/aug-cc-pVTZ results /Å pyridine 2-bromopyridine r1 1.341 1.325 C-H1 1.084 1.082 r2 1.343 C-H2 1.080 r3 1.393 1.390 C-H3 1.081 r4 1.391 C-H4 1.079 r5 1.389 C-H5 -- r6 1.394 C-Br5 1.890

Reinvestigation of 2-bromopyridine: Anticipating work

Acknowledgements Daniel A. Obenchain Wallace (Pete) Pringle Stephen A. Cooke Susanna Stephens Wilman Orellana Eric A. Arsenault Angela Y. Chung Yoon Jeong Choi Stewart E. Novick Novick Group *not pictured above: Robert Melchreit