Register      Login
Australian Journal of Chemistry Australian Journal of Chemistry Society
An international journal for chemical science
Shopping Cart: ( empty )
You are here: Home > Journals > CH > CH11032
RESEARCH ARTICLE
Contents Vol 64(5)

Infrared Spectra and ab initio Calculations for Fluoride-acetylene Clusters: F–-(HCCH)n, n = 3–6

Duncan A. Wild A D , Zoë M. Loh B and Evan J. Bieske C
+ Author Affiliations
- Author Affiliations

A School of Biomedical, Biomolecular, and Chemical Sciences, The University of Western Australia, 35 Stirling Hwy, Crawley, WA 6009, Australia.

B CSIRO Marine & Atmospheric Research/Centre for Australian Weather and Climate Research, PMB1, Aspendale, Vic. 3195, Australia.

C School of Chemistry, University of Melbourne, Parkville, Vic. 3010, Australia.

D Corresponding author. Email: duncan.wild@uwa.edu.au

Australian Journal of Chemistry 64(5) 633-637 https://doi.org/10.1071/CH11032
Submitted: 18 January 2011  Accepted: 11 February 2011   Published: 30 May 2011

Abstract

Infrared spectra and ab initio calculations are presented for gas phase clusters consisting of a fluoride anion attached to acetylene ligands. Spectra obtained in the C-H stretch region contain a single strong band, consistent with cluster structures in which roughly equivalent acetylene ligands are hydrogen bonded to a central fluoride anion core. Minimum energy structures predicted from ab initio calculations at the MP2 level of theory are highly symmetric with acetylene ligands equally spaced about a central fluoride anion core. The predicted H-bonded C-H stretching frequencies, after scaling to correct for anharmonicity, agree well with the experimental band positions.


References

[1]  P. S. Weiser, D. A. Wild, E. J. Bieske, J. Chem. Phys. 1999, 110, 9443.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DyaK1MXislOjtbY%3D&md5=a0c1a50f8f16cf4a94ee877a12b30bcdCAS |

[2]  P. S. Weiser, D. A. Wild, E. J. Bieske, Chem. Phys. Lett. 1999, 299, 303.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DyaK1MXivVahsg%3D%3D&md5=f95b8288b4511a4180c91899fe11acd6CAS |

[3]  D. A. Wild, P. J. Milley, Z. M. Loh, P. S. Weiser, E. J. Bieske, Chem. Phys. Lett. 2000, 323, 49.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD3cXktVaks7Y%3D&md5=4b8cba3d9f2bbaa79c23823f8b84ccf7CAS |

[4]  D. A. Wild, P. J. Milley, Z. M. Loh, P. P. Wolynec, P. S. Weiser, E. J. Bieske, J. Chem. Phys. 2000, 113, 1075.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD3cXks1eksbo%3D&md5=b003c53bb4bdefc34ebbf8d56f1c891dCAS |

[5]  D. A. Wild, Z. M. Loh, R. L. Wilson, E. J. Bieske, Chem. Phys. Lett. 2003, 369, 684.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD3sXhtVOmu7s%3D&md5=9e31cafb1a322db4198cc1ee07b65a3eCAS |

[6]  P. S. Weiser, D. A. Wild, P. P. Wolynec, E. J. Bieske, J. Phys. Chem. A 2000, 104, 2562.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD3cXhsVGhsb4%3D&md5=3ebacb8d6722e65f292853414eac697bCAS |

[7]  D. A. Wild, Z. M. Loh, E. J. Bieske, Int. J. Mass Spectrom. 2002, 220, 273.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD38XmvVGqu7Y%3D&md5=1296963f4fc8002980c83cd4c41c2d9fCAS |

[8]  Z. M. Loh, R. L. Wilson, D. A. Wild, E. J. Bieske, M. S. Gordon, Aust. J. Chem. 2004, 57, 1157.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD2cXhtVGns73N&md5=5e26e5aa96ba114ba822571ff1dbde2bCAS |

[9]  Z. M. Loh, R. L. Wilson, D. A. Wild, E. J. Bieske, M. S. Gordon, J. Phys. Chem. A 2005, 109, 8481.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD2MXps1eqtL4%3D&md5=f253d0d0e893bb68a5d91d964edc1694CAS | 16834244PubMed |

[10]  D. A. Wild, R. L. Wilson, P. S. Weiser, E. J. Bieske, J. Chem. Phys. 2000, 113, 10154.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD3cXosFans7k%3D&md5=2c69956f72763d47c6c5a0898dcb98d1CAS |

[11]  D. A. Wild, P. S. Weiser, E. J. Bieske, J. Chem. Phys. 2001, 115, 6394.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD3MXnt1anur8%3D&md5=72f40fb43f3327efae059bdcb797f11eCAS |

[12]  D. A. Wild, P. S. Weiser, E. J. Bieske, A. Zehnacker, J. Chem. Phys. 2001, 115, 824.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD3MXkslygtLg%3D&md5=05b4af01d61e93b720e4fe9244495f02CAS |

[13]  D. A. Wild, P. S. Weiser, Z. M. Loh, E. J. Bieske, J. Phys. Chem. A 2002, 106, 906.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD38XlsVGgtw%3D%3D&md5=9865779faaba234ac7a80690e4098496CAS |

[14]  D. A. Wild, Z. M. Loh, R. L. Wilson, E. J. Bieske, J. Chem. Phys. 2002, 117, 3256.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD38XlvVejsrw%3D&md5=6c5d058c6c2936116ec4f7c7ec4bcdb6CAS |

[15]  D. A. Wild, E. J. Bieske, J. Chem. Phys. 2004, 121, 12276.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD2cXhtFSnsrzN&md5=f8192bb0b3accf3c65732e8734abe61dCAS | 15606245PubMed |

[16]  D. A. Wild, R. L. Wilson, Z. M. Loh, E. J. Bieske, Chem. Phys. Lett. 2004, 393, 517.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD2cXlslyqurg%3D&md5=966dbf65feb7a5f537a68b2e486143b3CAS |

[17]  R. L. Wilson, Z. M. Loh, D. A. Wild, E. J. Bieske, A. A. Buchachenko, J. Chem. Phys. 2004, 121, 2085.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD2cXlslOms7s%3D&md5=b57d8cc5e06dc2ca6629dd563cc8b3daCAS | 15260762PubMed |

[18]  Z. M. Loh, R. L. Wilson, D. A. Wild, E. J. Bieske, A. Zehnacker, J. Chem. Phys. 2003, 119, 9559.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD3sXosVClurg%3D&md5=5db7abc060d21d99a423232c97c5dd04CAS |

[19]  R. L. Wilson, Z. M. Loh, D. A. Wild, C. D. Thompson, M. D. Schuder, J. M. Lisy, E. J. Bieske, Phys. Chem. Chem. Phys. 2005, 7, 3419.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD2MXhtVWmurjK&md5=69ec0fb7939eb3be698e4bb37a740693CAS | 16273142PubMed |

[20]  P. von Ragué Schleyer, A. J. Kos, Tetrahedron 1983, 39, 1141.
         | Crossref | GoogleScholarGoogle Scholar |

[21]  J. J. Rabasco, S. R. Kass, J. Am. Soc. Mass Spectrom. 1992, 3, 91.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DyaK38XhvFels7Y%3D&md5=deec77880dd0fb545ecc7a8adabba89aCAS |

[22]  P. Botschwina, T. Dutoi, M. Mladenovic, R. Oswald, S. Schmatz, H. Stoll, Faraday Disc. 2001, 118, 433.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD3MXms1Cktr4%3D&md5=1c8af49425e622d0c5892ec12e43a856CAS |

[23]  M.-L. H. Jeng, B. S. Ault, J. Phys. Chem. 1991, 95, 2687.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DyaK3MXhs1ensb0%3D&md5=4323ba44043579b967633f8841bc0489CAS |

[24]  T. H. Dunning, J. Chem. Phys. 1989, 90, 1007.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DyaL1MXksVGmtrk%3D&md5=eb6ca38825069aeaa9d48f0ecd2ae108CAS |

[25]  R. A. Kendall, T. H. Dunning, R. J. Harrison, J. Chem. Phys. 1992, 96, 6796.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DyaK38XktFClurw%3D&md5=9a87eadd6e076d4f26f083296c644f53CAS |

[26]  M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, T. V. Jr., 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, J. E. K. X. Li, H. P. Hratchian, J. B. Cross, 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, Q. C. J. V. Ortiz, 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 and J. A. Pople 2003 (Gaussian, Inc.: Pittsburgh, PA).

[27]  S. F. Boys, F. Bernardi, Mol. Phys. 1970, 19, 553.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD2sXht1alt7fM&md5=062c9d4b536bd1a0176b8697ab31f0c9CAS |

[28]  A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, 899.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DyaL1cXmtlOitbw%3D&md5=eaaccf5f075c21e9fca9db4be606b508CAS |

[29]  G. Herzberg, Molecular Spectra and Molecular Structure II: Infrared and Raman Spectra of Polyatomic Molecules 1991 (Krieger: Malabar).

[30]  W. J. Lafferty, R. T. Thibault, J. Mol. Spectrosc. 1964, 14, 79.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DyaF2cXksFyrsbc%3D&md5=2fde2e2e580c7b7cde35924eccd56c2eCAS |

[31]  P. Botschwina, H. Stoll, Phys. Chem. Chem. Phys. 2001, 3, 1965.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD3MXjs1yksLc%3D&md5=4d449ba82b31e832a8ae9de07f89046fCAS |

[32]  P. Botschwina, R. Oswald, J. Chem. Phys. 2002, 117, 4800.
         | Crossref | GoogleScholarGoogle Scholar | 1:CAS:528:DC%2BD38XmsVWmsr0%3D&md5=6275ea97341b83544c2e678e2dbcf051CAS |