The σ-hole interaction between sulfur hexafluoride and ammonia characterised by broadband rotational spectroscopy.
作者： Dror M. Bittner , Daniel P. Zaleski , Susanna L. Stephens , Nicholas R. Walker , Anthony C. Legon
关键词: Symmetry (physics) 、 Ab initio quantum chemistry methods 、 Monomer 、 Isotopologue 、 Sulfur hexafluoride 、 Rotational spectroscopy 、 Chemistry 、 Physical chemistry 、 Spectral line 、 Molecular physics 、 Jet (fluid)
摘要: A weakly-bound complex of SF6 and NH3 is generated within an expanding gas jet characterised by broadband rotational spectroscopy. The spectra isotopologues 32SF6⋅⋅⋅14NH3, 32SF6⋅⋅⋅14ND3, 32SF6⋅⋅⋅15NH3 34SF6⋅⋅⋅15NH3 are observed assigned to determine the spectroscopic parameters. These parameters consistent with having a C3v symmetric rotor geometry, in which nitrogen atom coordinates such that axis sub-unit aligned local C3 on sub-unit. geometry rationalized terms σ-hole interaction. ab initio calculations also reveal evidence internal dynamics involving rotation one monomer respect other about symmetry complex.
sci-hub.se 参考文章(31)
JENNIFER VAN WIJNGAARDEN, WOLFGANG JÄGER, Microwave rotational spectra of the Kr-NH3 van der Waals complex Molecular Physics. ,vol. 99, pp. 1215- 1228 ,(2001) , 10.1080/00268970110043991
Walter Gordy, Robert I. Cook, Microwave molecular spectra ,(1970)
Susanna L. Stephens, Nicholas R. Walker, Anthony C. Legon, Internal rotation and halogen bonds in CF3I···NH3 and CF3I···N(CH3)3 probed by broadband rotational spectroscopy. Physical Chemistry Chemical Physics. ,vol. 13, pp. 20736- 20744 ,(2011) , 10.1039/C1CP21854A
Dror M. Bittner, Daniel P. Zaleski, Susanna L. Stephens, David P. Tew, Nicholas R. Walker, Anthony C. Legon, A monomeric complex of ammonia and cuprous chloride: H3N⋯CuCl isolated and characterised by rotational spectroscopy and ab initio calculations. Journal of Chemical Physics. ,vol. 142, pp. 144302- ,(2015) , 10.1063/1.4916391
Christian P. Endres, Tetsuro Shiraishi, Kaori Kobayashi, Fusakazu Matsushima, Shanshan Yu, John C. Pearson, Brian J. Drouin, Keeyoon Sung, Olivier Pirali, Michel Vervloet, Marie-Aline Martin-Drumel, Submillimeter-wave and far-infrared spectroscopy of high-J transitions of the ground and ν2=1 states of ammonia Journal of Chemical Physics. ,vol. 133, pp. 174317- ,(2010) , 10.1063/1.3499911
C.W. Patterson, F. Herlemont, M. Azizi, J. Lemaire, Doppler-free two-photon spectroscopy of the 2ν3 band of SF6 Journal of Molecular Spectroscopy. ,vol. 108, pp. 31- 41 ,(1984) , 10.1016/0022-2852(84)90284-4
D. J. Millen, Determination of stretching force constants of weakly bound dimers from centrifugal distortion constants Canadian Journal of Chemistry. ,vol. 63, pp. 1477- 1479 ,(1985) , 10.1139/V85-253
Jennifer van Wijngaarden, Wolfgang Jäger, Investigation of the Ne-NH3 van der Waals complex: Rotational spectrum and ab initio calculations Journal of Chemical Physics. ,vol. 115, pp. 6504- 6512 ,(2001) , 10.1063/1.1403338
R. S. Ruoff, T. Emilsson, A. I. Jaman, T. C. Germann, H. S. Gutowsky, Rotational spectra, dipole moment, and structure of the SiF4–NH3 dimer Journal of Chemical Physics. ,vol. 96, pp. 3441- 3446 ,(1992) , 10.1063/1.461947
D. D. Nelson, G. T. Fraser, K. I. Peterson, K. Zhao, W. Klemperer, F. J. Lovas, R. D. Suenram, The microwave spectrum of the K=0 states of Ar–NH3 Journal of Chemical Physics. ,vol. 85, pp. 5512- 5518 ,(1986) , 10.1063/1.451562