Aaron M. Pejlovas, Onur Oncer, and Dr. Stephen G. Kukolich

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Presentation transcript:

Microwave Measurements of Maleimide and its Doubly Hydrogen Bonded Dimer with Formic Acid Aaron M. Pejlovas, Onur Oncer, and Dr. Stephen G. Kukolich Dr. Lu Kang (Kennesaw State University) ISMS June 2016

Earlier Work

Maleimide Monomer Microwave measurements (PBFT) at 5-12 GHz Heat sample to 70 °C Parent, -ND (synthesized), all singly substituted 13C (natural abundance) Determined structure

 = -0.054 amu Å2 (planar structure, no large amp. motions on –NH) Parent MP2/aug-cc-pVTZ B3LYP/aug-cc-pVTZ 13C(1&4) 13C(2&3) -ND A/MHz 6815.3251(12) 6861.1921 6848.9871 6813.9509(16) 6668.1911(18) 6493.8111(13) B/MHz 2361.85011(64) 2354.1757 2364.7515 2347.6975(18) 2356.7728(19) 2361.90584(80) C/MHZ 1754.32750(64) 1752.7734 1757.8263 1746.3107(10) 1741.7171(10) 1732.33683(56) DJ/kHz 0.232(24) 0.232* DJK/kHz 0.546(54) 0.546* 14N 1.5χaa/MHz 2.4227(53) 2.2901 2.4968 2.4130(87) 2.437(12) 2.436(11) 14N 0.25(χbb- χcc)/MHz 1.3679(15) 1.3009 1.4156 1.3702(30) 1.3731(32) 1.3826(24) N 36 13 12 σ/kHz 3 4  = -0.054 amu Å2 (planar structure, no large amp. motions on –NH)

Maleimide – FA Dimer Transitions measured at 4.9-10 GHz for parent and 3 singly D substituted isoto. FA cooled to -8 °C, maleimide and pulsed valve heated to 70 °C

Structure fit to determine H-bond lengths Parent B3LYP/aug-cc-pVTZ -ND D-FA FA-OD A/MHz 2415.0297(11) 2414.7720 2403.7960(43) 2402.0396(22) 2405.0404(22) B/MHz 784.37494(41) 784.34024 784.16342(70) 764.72770(54) 777.87629(55) C/MHZ 592.44190(36) 592.04019 591.65013(28) 580.42763(25) 588.13551(25) 1.5χaa/MHz 2.083(15) 2.150 1.86(11) 1.860(44) 1.694(40) 0.25(χbb- χcc)/MHz 1.1565(32) 1.1865 1.118(17) 1.136(10) 1.117(12) DJ/kHz 0.0616(69) 0.0616* DJK/kHz -0.118(38) -0.118* DK/kHz -1.38(16) -1.38* N 45 19 24 20 σ/kHz 4 5 B3LYP within 0.1%! Structure fit to determine H-bond lengths No concerted double proton tunneling observed (singlet a- and b-type)

 = -0.528 amu Å2 (planar structure) Interatomic Distance Microwave Fit Value Calculated (B3LYP) Value r(H6-O13) 2.027 1.874 r(O12-H10) 1.634 1.685 COM Separation 4.06  = -0.528 amu Å2 (planar structure)

Acknowledgements Dr. Stephen Kukolich Dr. Lu Kang (Kennesaw State University) Onur Oncer NSF University of Arizona