Halogen bond and free internal rotation: The microwave spectrum of CF 3Cl-dimethyl ether

Journal of Physical Chemistry A

Volumn 118, Issue 3, 2014, Pages 579-582

  Evangelisti, Luca ^a   Feng, Gang ^a   Gou, Qian ^a   Grabow, Jens Uwe ^a   Caminati, Walther ^a  

^a Dipartimento di Chimica   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ROTATION; GLOBAL MINIMA; INTERNAL ROTATIONS; ISOTOPOLOGUES; MICROWAVE SPECTRUM; MOLECULAR COMPLEXES; PULSED-JET FOURIER TRANSFORM; ROTATIONAL SPECTRA;

CHLORINE COMPOUNDS; FUELS; MICROWAVE SPECTROSCOPY;

CHLORINE;

EID: 84893114053     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp411372m     Document Type: Article

References (26)

1. Desiraju, G. R.; Ho, P. S.; Kloo, L.; Legon, A. C.; Marquardt, R.; Metrangolo, P.; Politzer, P.; Resnati, G.; Rissanen, K. Definition of the Halogen Bond (IUPAC Recommendations 2013) Pure Appl. Chem. 2013, 85, 1711-1713
2. See, for example, Metrangolo, P.; Resnati, G.; Pilati, T.; Liantonio, R.; Meyer, F. Engineering Functional Materials by Halogen Bonding J. Polym. Sci., Part A: Polym. Chem. 2007, 45, 1-14 and references therein.
3. Politzer, P.; Lane, P.; Concha, M. C.; Ma, Y.; Murray, J. S. An Overview of Halogen Bonding J. Mol. Model 2007, 13, 305-311 (Pubitemid 46189160)
4. See, for example, Metrangolo, P.; Resnati, G. Halogen Versus Hydrogen Bond Science 2008, 321, 918-919 and references therein
5. See, for example: Braga, D.; Desiraju, G. R.; Miller, J. S.; Orpen, A. G.; Price, S. L. Sarah. Innovation in Crystal Engineering CrystEngComm 2002, 4, 500-509 and references therein
6. Hauchecorne, D.; Szostak, R.; Herrebout, W. A.; van der Veken, B. J. C-X···O Halogen Bonding: Interactions of Trifluoromethyl Halides with Dimethyl Ether ChemPhysChem 2009, 10, 2105-2115
7. Legon, A. C. Prereactive Complexes of Dihalogens XY with Lewis Bases B in the Gas Phase: A Systematic Case for the Halogen Analogue B·· ·XY of the Hydrogen Bond B···HX Angew. Chem. Int. Ed. 1999, 38, 2686-2714 (Pubitemid 29462830)
8. Legon, A. C. The Halogen Bond: an Interim Perspective Phys. Chem. Chem. Phys. 2010, 12, 7736-7747
9. Vaida, V.; Kjaergaard, H. G.; Feierabend, K. J. Hydrated Complexes: Relevance to Atmospheric Chemistry and Climate Int. Rev. Phys. Chem. 2003, 22, 203-219
10. Caminati, W.; Melandri, S.; Rossi, I.; Favero, P. G. The C-F···H-O Hydrogen Bond in the Gas Phase. Rotational Spectrum and ab Initio Calculations of Difluoromethane-Water J. Am. Chem. Soc. 1999, 121, 10098-10101
11. Caminati, W.; Melandri, S.; Maris, A.; Ottaviani, P. Relative Strengths of the O-H···Cl and O-H···F Hydrogen Bonds Angew. Chem. Int. Ed. 2006, 45, 2438-2442 (Pubitemid 44105128)
12. 2O Phys. Chem. Chem. Phys. 2011, 13, 14092-14096
13. Caminati, W.; Maris, A.; Dell'Erba, A.; Favero, P. G. Dynamical Behavior and Dipole-Dipole Interactions of Tetrafluoromethane-Water Angew. Chem. Int. Ed. 2006, 45, 6711-6714 (Pubitemid 44600450)
14. 2O Angew. Chem. Int. Ed. 2011, 50, 7807-7810
15. 3 Chem.-Eur. J. 2012, 18, 1364-1368
16. Gou, Q.; Feng, G.; Evangelisti, L.; Caminati, W. Lone- Pair···π Interaction: A Rotational Study of the Chlorotrifluoroethylene Water Adduct Angew. Chem. Int. Ed. 2013, 52, 11888-11891
17. Balle, T. J.; Flygare, W. H. Fabry-Perot Cavity Pulsed Fourier Transform Microwave Spectrometer with a Pulsed Nozzle Particle Source Rev. Sci. Instrum. 1981, 52, 33-45 (Pubitemid 11488203)
18. Grabow, J.-U.; Stahl, W.; Dreizler, H. A Multioctave Coaxially Oriented Beam-Resonator Arrangment Fourier-Transform Microwave Spectrometer Rev. Sci. Instrum. 1996, 67, 4072-4084 (Pubitemid 126617903)
19. 131Xe Quadrupole Coupling Constants Chem. Phys. Lett. 2004, 392, 1-6
20. Frisch, M. J.; Gaussian 03, Revision B.01; Gaussian, Inc.: Pittsburgh, PA, 2003.
21. Boys, S. F.; Bernardi, F. The Calculations of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors Mol. Phys. 1970, 19, 553-566
22. Pickett, H. M. The Fitting and Prediction of Vibration-Rotation Spectra with Spin Iinteractions J. Mol. Spectrosc. 1991, 148, 371-377
23. Watson, J. K. G. In Vibrational Spectra and Structure; Durig, J. R., Ed.; Elsevier: New York, 1977; Vol. 6, p 1.
24. See, for example: Tang, S.; Majerz, I.; Caminati, W. Sizing the Ubbelhode Effect: The Rotational Spectrum of tert -Butylalcohol Dimer Phys. Chem. Chem. Phys. 2011, 13, 9137-9139 and references therein
25. Herschbach, D. R. Calculation of Energy Levels for Internal Torsion and Over-All Rotation. III J. Chem. Phys. 1959, 31, 91-108
26. Ruoff, R. S.; Klots, T. D.; Emilson, T.; Gutowski, H. S. Relaxation of Conformers and Isomers in Seeded Supersonic Jets of Inert Gases J. Chem. Phys. 1990, 93, 3142-3150