Chlorine nuclear quadrupole coupling in chlorodifluoroacetyl chloride: Theory and experiment

Journal of Molecular Spectroscopy

Volumn 263, Issue 2, 2010, Pages 127-134

  Grubbs II, G S ^a   Dewberry, C T ^a   King, A ^a   Lin, W ^b   Bailey, W C ^c   Cooke, S A ^a  

^a UNIVERSITY OF NORTH TEXAS   (United States)

^b UNIVERSITY OF TEXAS AT BROWNSVILLE   (United States)

^c KEAN UNIVERSITY   (United States)

Author keywords

Chlorine hyperfine structure; Chlorodifluoroacetyl chloride; Quantum chemistry; Rotational spectroscopy

Indexed keywords

AB INITIO CALCULATIONS; APPROXIMATE EQUILIBRIUMS; CHIRPED PULSE; CHLORODIFLUOROACETYL CHLORIDE; COUPLING CONSTANTS; EXPERIMENTAL CONDITIONS; GAUCHE CONFORMER; HYPERFINE STRUCTURE; ISOTOPOLOGUES; MICROWAVE SPECTRUM; MOLECULAR DIPOLE MOMENT; NUCLEAR QUADRUPOLE COUPLING CONSTANTS; QUADRUPOLE COUPLING; ROTATIONAL CONSTANTS; ROTATIONAL SPECTRA; ROTATIONAL SPECTROSCOPY;

CHLORINE; FOURIER TRANSFORMS; MICROWAVE SPECTROSCOPY; QUANTUM THEORY; TENSORS;

CHLORINE COMPOUNDS;

EID: 77957144839     PISSN: 00222852     EISSN: 1096083X     Source Type: Journal    
DOI: 10.1016/j.jms.2010.07.001     Document Type: Article

References (32)

1. J.-U. Grabow, and W. Caminati Microwave spectroscopy: experimental techniques Frontiers of Molecular Spectroscopy 2008 Elsevier Amsterdam
2. W. Caminati, and J.-U. Grabow Microwave spectroscopy: molecular systems Frontiers of Molecular Spectroscopy 2008 Elsevier Amsterdam
3. J.L. Alonso, I. Peña, J.C. López, and V. Vaquero Angew Chem. Int. Ed. 48 2009 6141 6143
4. P. Pyykkö Mol. Phys. 99 2001 1617 1629
5. J.R. Durig, J.F. Davis, and G.A. Guirgis J. Mol. Struct. 328 1994 19 35
6. K.I. Gobbato, C. Leibold, S. Centeno, C.O. Della Vd́ova, H.-G. Mack, and H. Oberhammer J. Mol. Struct. 380 1996 55 61
7. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, J.A. Pople, Gaussian 03, Revision E.01, Gaussian Inc., Wallingford, CT, 2004.
8. I. Merke, L. Poteau, G. Wlodarczak, A. Bouddou, and J. Demaison J. Mol. Spectrosc. 177 1996 232 239
9. J. Demaison, G. Wlodarczak, H. Rück, K.H. Wiedenmann, and H.D. Rudolph J. Mol. Struct. 376 1996 399 411
10. R.M. Villamañan, W.D. Chen, G. Wlodarczak, J. Demaison, A.G. Lesarri, J.C. López, and J.L. Alonso J. Mol. Spectrosc. 171 1995 223 247
11. J. Demaison, J. Cosléou, R. Bocquet, and A.G. Lesarri J. Mol. Spectrosc. 167 1994 400 418
12. W.C. Bailey, Calculation of Nuclear Quadrupole Coupling Constants in Gaseous State Molecules. Available from: .
13. A.D. Becke J. Chem. Phys. 104 1996 1040
14. C. Adamo, and V. Barone Chem. Phys. Lett. 274 1997 242
15. A. Schäfer, C. Huber, and R. Ahlrichs J. Chem. Phys. 100 1994 5829
16. W.J. Hehre, L. Random, P.v.R. Schleyer, and J.A. Pople Ab Initio Molecular Orbital Theory 1986 John Wiley and Sons New York
17. D. Feller J. Comp. Chem. 17 1996 1571 1586
18. K.L. Schuchardt, B.T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, and T.L. Windus J. Chem. Inf. Model. 47 2007 1045 1052
19. G.S. Grubbs II, C.T. Dewberry, K.C. Etchison, K. Kerr, and S.A. Cooke Rev. Sci. Instrum. 78 2007 096106
20. G.S. Grubbs II, R.A. Powoski, D. Jojola, and S.A. Cooke J. Phys. Chem. A. 114 2010 8009 8015
21. G.G. Brown, B.C. Dian, K.O. Douglas, S.M. Geyer, S.T. Shipman, and B.H. Pate Rev. Sci. Instrum. 79 2008 053103
22. J.K.G. Watson J. Chem. Phys. 48 1968 4517
23. H.M. Pickett J. Mol. Spectrosc. 148 1991 371 377
24. H.M. Pickett, SPFIT/SPCAT package available at: .
25. Z. Kisiel, L. Pszczólkowski, I.R. Medvedev, M. Winnewisser, F.C. De Lucia, and E. Herbst J. Mol. Spectrosc. 233 2005 231 243
26. Z. Kisiel, PROSPE - Programs for ROtational SPEctroscopy. Available from: .
27. J. Kraitchman Am. J. Phys. 21 1953 17
28. M. Hayashi, N. Inada, and Y. Niide J. Mol. Struct. 352/353 1995 325 334
29. L.B. Szalanski, and R.G. Ford J. Mol. Spectrosc. 53 1974 428
30. B.P. van Eijck, and E.W. Kaleveld J. Mol. Struct. 34 1976 161 169
31. D.M. Lemal J. Org. Chem. 69 2004 1 11
32. B.P. van Eijck, A.A.J. Maagdenberg, and J. Wanrooy J. Mol. Struct. 22 1974 61