Michal M. Serafin, Sean A. Peebles

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Presentation transcript:

Michal M. Serafin, Sean A. Peebles C-H HYDROGEN BONDING INTERACTIONS IN THE CARBONYL SULFIDE-TRIFLUOROMETHANE DIMER Michal M. Serafin, Sean A. Peebles Department of Chemistry, 600 Lincoln Avenue, Eastern Illinois University, Charleston, IL 61920 USA

Introduction Systematic study of HCF3 complexes to characterize weak intermolecular forces Complex splitting pattern in HCCH-HCF3 dimer not fully understood OCS-HCF3 is a less complex system since carbonyl sulfide is not symmetric – possibly providing a simpler spectrum

Ab Initio Structure 2.62Å 3.48 Å 60.8 74.8 MP2/6-311++G(2d,2p)

Theoretical Results Theoretical rotational constants and dipole data provided by Gaussian 98 Near prolate asymmetric top = -0.9854 Theoretical Rotational Constant (MHz) Theoretical Dipole Moment Components (Debye) A= 4637 μa= 0.84 B= 861 μb= 0.88 C= 834 μc= 0.00 μtot=1.21

Experimental Details Balle-Flygare type Fourier transform microwave (FTMW) spectrometer, General Valve (series 9), operating on the 6-15GHz region Sample contains approx. 1.5% of both OCS and HCF3 filled to a backing pressure of ~2-2.5 bar of He/Ne Stark effect experiments performed to acquire dipole data

Spectroscopic Constants Parameter Experimental Value Theoretical A / MHz 4745.7148(25) 4637 B / MHz 813.9228(27) 861 C / MHz 790.9234(27) 834 ∆J / kHz 2.9352 (30) ∆JK / kHz -2.032 (22) ∆K / kHz 88.8 (5) J / kHz 0.2817 (20) K / kHz -57.0 (14) N 44 ∆υrms / kHz 2.1

Dipole Data & Planar Moments Dipole Component Experimental Value (Debye) Theoretical Value (Debye) μa 0.827 (4) μa= 0.84 μb 0.858 (7) μb= 0.88 μc 0.000 μc= 0.00 μtot 1.192 (6) μtot=1.21 Planar Moment Experimental Value Paa / amu Å2 576.6997 (22) Pbb / amu Å2 62.2737 (22) Pcc / amu Å2 44.2179 (22) Pbb(HCF3 monomer) = 44.5 amu Å2

Isotopic Results O13CS-HCF3 OC34S-HCF3 OCS-H13CF3 A / MHz 4729.2604 (25) 4710.5113 (16) 4744.4633 (12) B / MHz 809.7740 (5) 795.1890 (8) 809.8831 (7) C / MHz 786.5398 (4) 772.2667 (7) 787.0685 (4) ∆J / kHz 2.887 (6) 2.852 (8) 2.907 (6) ∆JK / kHz -2.14 (4) -3.18 (21) -2.032 a) ∆K / kHz 88.8 (5) 88.8 a) J / kHz 0.279 (4) 0.262 (7) 0.284 (5) K / kHz -57.0 a) N 30 15 ∆υrms / kHz 2.1 3.0 2.7 Pcc / amu Å2 44.2132 (7) 44.2117 (6) 44.2158 (5) a) Constants fixed at the value obtained for the normal isotopomer

Structure 80(8) 74.8 60.2(4) 60.8 3.63 (5) Å 3.48 Å MP2/6-311++G(2d,2p) values

Conclusion Complex splitting pattern not observed Observed spectrum consistent with ab initio structure Next project: DFM-OCS dimer

OCS-H2CF2: Ab initio structure MP2/6-311++G(2d,2p) 3.45Å 2.65Å 74.9 63.8 

OCS-H2CF2: Experimental Results Parameter MP2 Normal Isotope OCS-H2CF2 O13CS-H2CF2 OC34S-H2CF2 A / MHz 4480 4505.6740 (27) 4489.7386 (9) 4472.3799 (18) B / MHz 1332 1277.0710 (27) 1271.9949 (7) 1248.8408 (9) C / MHz 1265 1212.0064 (27) 1206.2623 (7) 1184.1930 (7) N -- 42 25 15 ∆υrms / kHz 1.7 3.0 Pcc / u Å2 45.4603 (18) 45.4562 (2) 45.4539 (3) Paa H2CF2 / u Å2 46.066 Dipole Data Theoretical Dipole Normal Isotope μa / Debye 1.18 1.1343 (16) μb / Debye 0.52 0.492 (6) μc / Debye 0.00 μtot / Debye 1.29 1.236 (3)

Acknowledgements American Chemical Society, Petroleum Research Fund, No. 39752-GB6 Dr. E. M. Treadwell