PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN

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PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA SUSANA BLANCO Departamento de Química Física y Química Inorgánica Universidad de Valladolid, Spain JOHN C. MULLANEY CHRIS MEDCRAFT NICK WALKER School of Chemistry Newcastle University, Newcastle-upon-Tyne, United Kingdom ANTHONY C. LEGON School of Chemistry University of Bristol, United Kingdom

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Single biomolecules: great torsional flexibility Ang. Chem. Int. Ed. 49, 9187 (2010)

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Single biomolecules: conformational panorama Alanine JACS, 126, 11675 (2004) Serine PNAS, 104, 20183 (2007) Cysteine Ang. Chem. Int. Ed. 47, 6216 (2008) Threonine PCCP 11, 617 (2009) …

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Biomolecules: complex Urea - Isocyanic acid complex (ISMS: WC 07) N. Walker: to be published (2016) Imidazole dimer (ISMS: WC 08) Chem. Phys. Chem, 17, 1154 (2016)

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Imidazole ··· urea complex Imidazole (C 3 N 2 H 4 : 68. 08 g/mol) mp. ~ 90ºC (white solid) Urea (C 1 O 2 N 2 H 4 : 60. 06 g/mol) mp. ~ 133ºC (white solid)

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Conformational search - in plane

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Conformational search - out of plane / perpendicular molecular planes

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Conformational search - out of plane

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Conformational search - parallel / n···p* Bürgy – Dunitz trajectory

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Conformational search - Imidazole – isocyanic acid (urea) in plane / out plane Hydrogen bond interactions n···p* interactions

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Spectrometer: CP-FTMW PCCP, 16, 25221 (2011) CP-FTMW (6 -18 GHz)

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Spectrometer: CP-FTMW Nd: YAG 2 do har. 30 m. J Laser Vaporization CP-FTMW (6 -18 GHz) PCCP, 16, 25221 (2011)

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Ar – 6 bar Nd: YAG, 2 do har. 30 m. J TWT – 300 watts 8 frames Gas pulse Laser pulse FT-MW spectrometer Polarization Chirped pulse Molecular emission Detection Diffusion pump Rotatory Time-domain FT Frequency domain

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Spectrum Imidazole - Urea ~ 820. 000 accumulated spectra

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Spectrum … Fragment products

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Spectrum spectrum IMIDAZOLE

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Spectrum N. Walker, to be published (2016) - CH 3 CN - CH 3 CH 2 CN - CH 2 CHCN - HCCCN - NH 2 CN - HC 5 N - HC 7 N - CH 3 C 3 N Fragment products

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Spectrum spectrum IMIDAZOLE spectrum UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Spectrum Imidazole – Urea Complex Frequency / MHz

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Spectrum Imidazole – Urea Complex - predictions Imi-Urea – p 1 Normalized Intensity Imi-Urea – f 1 Imi-Urea – p 2 Imi-Urea – f 2 Imi-Isocy Frequency / MHz

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Spectrum Imidazole – Urea Complex Normalized Intensity - predictions Imi-Urea – p 1 Frequency / MHz

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA Results MP 2/6 -311++G(d, p)

Spectroscopy Group NICK WALKER DROR BITTNER JOHN C MULLANEY CHRIS MEDCRAFT ANTHONY LEGON School

Spectroscopy Group NICK WALKER DROR BITTNER JOHN C MULLANEY CHRIS MEDCRAFT ANTHONY LEGON School of Chemistry Newcastle University, United Kingdom Salvador de Madariaga Grant

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA

PURE ROTATIONAL SPECTRUM AND MOLECULAR GEOMETRY OF AN ISOLATED COMPLEX OF IMIDAZOLE AND UREA SUSANA BLANCO Departamento de Química Física y Química Inorgánica Universidad de Valladolid, Spain JOHN C. MULLANEY CHRIS MEDCRAFT NICK WALKER School of Chemistry Newcastle University, Newcastle-upon-Tyne, United Kingdom ANTHONY C. LEGON School of Chemistry University of Bristol, United Kingdom

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