CRISTOBAL PEREZ, MARINA SEKUTOR, ANDREY A

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Presentation transcript:

NON COVALENT INTERACTIONS IN LARGE DIAMONDOID DIMERS IN THE GAS PHASE - A MICROWAVE STUDY CRISTOBAL PEREZ, MARINA SEKUTOR, ANDREY A. FOKIN, SEBASTIAN BLOMEYER, YURY V. VISHNEVSKIY, NORBERT W. MITZEL, PETER R. SCHREINER, MELANIE SCHNELL Styling: MPSD color: 44-89-160

Motivation C26H34O2 Need of accurate structural information of large molecules. Benchmarking experimental and theoretical methods. The longest C-C bond in an alkane reported to date stabilized by long range dispersive interactions. GED, XRD and CP-FTMW as spectroscopic techniques.

Chirped Pulse Spectrometer in Hamburg Experimental Technique 1. Generation of a chirped microwave pulse (4 µs, 2-8 GHz, eight frames at 9 Hz) and excitation of a molecular ensemble. Polarization starts to decay after the pulse. 3. Recording of the Free Induction Decay (FID). Low noise amplifier Horn antenna Oscilloscope Horn antenna Power amplifier Fourier transformation Arbitrary waveform generator G. G. Brown, B. C. Dian, K. O. Douglass, S. M. Geyer, S. T. Shipman, B. H. Pate, Rev. Sci. Instrum. 79, 053103 (2008)

Oxygen-substituted diamondoid dimers Coupling of a racemic mixture M06-2X/cc-pVDZ full rotation potential of 2a Inversion of the absolute configuration Enantiomers

Oxygen-substituted diamondoid dimers Coupling of a racemic mixture M06-2X/cc-pVDZ full rotation potential of 2b

Broadband Spectrum of Oxy-diamondoid dimers 10 mg sample 1 Million acq 4h measurement 2 bar 200 C SCS-MP2/def2-QZVP 2a_1 2b_1 2b_4 A (MHz) 393.35 393.23 393.54 B (MHz) 159.46 159.74 159.60 C (MHz) 159.45 159.24 159.18 ma (D) 0.2 mb (D) 1.2 mc (D) 1.5 2.75 0.38 1 2 A (MHz) 396.351862(96) 396.474432(70) B (MHz) 158.912163(79) 159.01355(60) C (MHz) 158.831499(76) 158.64182(54) Observed b and c-type c-type σ (kHz) 7.78 3.77 Nlines 78 56

Broadband Spectrum of Oxy-diamondoid dimers No b-type spectrum

Structure of Oxy-diamondoid dimers Benchmarking of theoretical and experimental structure determination methods.

Diadamantyl ether C20H30O1 Diphenyl Ether C. Medcraft et al. Phys. Chem. Chem. Phys., 2016, 18, 25975

Diadamantyl ether C20H30O1 MIN (C2) TS (C2v)

Broadband Spectrum of Diadamantyl ether 1.6 Million acq 6h measurement 2 bar 185 C SNR 700:1 EXP THR A (MHz) 822.35342(11) 825.91 B (MHz) 188.429111(22) 189.04 C (MHz) 187.382764(23) 187.96 ma (D) - mb (D) Observed 1.09 mc (D) s (kHz) 5.7 N 143 10 distinct spectra from single 13C substitution

Isotopic Measurements C2 Symmetry confirmed from isotopic measurements in natural abundance B3LYP-D3(BJ)-cc-pVTZ vs Kraitchman

Summary Rotational spectroscopy as a tool for structural studies of molecules of increasing size. Oxadiamondoid Dimers (C26H34O2). Diamantyl Ether (C20H30O1). Benchmarking of theoretical and experimental structure determination methods. Accuracy of theory to predict unusually long range contacts Diadamantyl ether structure confirmed from single 13C substitution Only one conformed observed. No internal dynamics

Thank you for your attention! Acknowledgement Thank you for your attention!