Infrared and ab initio study of acetylene-acetone complex in solid argon and nitrogen matrices

Journal of Molecular Structure

Volumn 833, Issue 1-3, 2007, Pages 150-160

  Sundararajan, K ^a   Ramanathan, N ^a  

^a INDIRA GANDHI CENTRE FOR ATOMIC RESEARCH   (India)

Author keywords

Ab initio; Acetone; Acetylene; H bonded complexes; Infrared; Matrix isolation

Indexed keywords

ACETONE; ARGON; COMPLEXATION; HYDROGEN BONDS; INFRARED ABSORPTION; MOLECULAR STRUCTURE; NITROGEN; VIBRATIONAL SPECTRA;

CARBONYL OXYGEN; INTERACTION ENERGIES; MATRIX ISOLATION;

ACETYLENE;

EID: 33947326384     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2006.09.012     Document Type: Article

References (54)

1. Del Bene J.E. The Encyclopaedia of Computational Chemistry. In: Schleyer P.V.R. (Ed) (1998), Wiley, New York 1263
2. Kim K.S., Tarakeshwar P., and Lee J.Y. Chem. Rev. 100 (2000) 4145
3. Nishio M., Hirota M., and Umezawa Y. The CH/π Interaction, Evidence, Nature and Consequences (1998), Wiley-VCH, New York
4. Nishio M. Cryst. Eng. Commun. 6 (2004) 130
5. Steiner T. Angew. Chem. Int. Ed. 41 (2002) 48
6. Matsuura H., Yoshida H., Hieda M., Yamanaka S., Harada T., Shin-ya K., and Ohno K. J. Am. Chem. Soc. 125 (2003) 13910
7. Desiraju G.R., and Steiner T. The Weak Hydrogen Bond in Structural Chemistry and Biology (1999), Oxford University Press, New York
8. In: Scheiner S., Hargittai I.: M., and Hargittai I. (Eds). Advances in Molecular Structure Research vol. 6 (2000), JAI press, Stamford, CT
9. Hobza P., and Havlas Z. Chem. Rev. 100 (2000) 4253
10. Astrup E.E. Acta Chem. Scand. Ser. A 33 (1979) 655
11. Yoshida H., Kaneko I., Matsuura H., Ogawa Y., and Tasumi M. Chem. Phys. Lett. 196 (1992) 601
12. Engdahl A., and Nelander B. Chem. Phys. Lett. 100 (1983) 129
13. DeLaat A., and Ault B.S. J. Am. Chem. Soc. 109 (1987) 4232
14. Yoshida H., Harada T., Murase T., Ohno K., and Matsuura H. J. Phys. Chem. A 101 (1997) 1731
15. Del Bene J.E. Chem. Phys. Lett. 24 (1974) 203
16. Harada T., Yoshida H., Ohno K., and Matsuura H. Chem. Phys. Lett. 362 (2002) 453
17. Bolis G., Clementi E., Wertz D.H., Scheraga H.A., and Tosi C. J. Am. Chem. Soc. 105 (1983) 355
18. Woon D.E., Zeng P., and Beck D.R. J. Chem. Phys. 93 (1990) 7808
19. Novoa J.J., Tarron B., Whangbo M.-H., and Williams J.M. J. Chem. Phys. 95 (1991) 5179
20. Szczesniak M.M., Chalasinski G., Cybulski S.M., and Cieplak P. J. Chem. Phys. 98 (1993) 3078
21. Alkorta I., and Maluendes S. J. Phys. Chem. 99 (1995) 6457
22. Koch U., and Popelier P.L.A. J. Phys. Chem. 99 (1995) 9747
23. Rovira M.C., Novoa J.J., Whangbo M.-H., and Williams J.M. Chem. Phys. 200 (1995) 319
24. Nelander B. J. Chem. Phys. 72 (1980) 77
25. Consani K. J. Phys. Chem. 91 (1987) 5586
26. Lovas F.J., Suenram R.D., Fraser G.T., Gillies C.W., and Zozom J.J. Chem. Phys. 88 (1988) 722
27. Nelander B. Chem. Phys. 159 (1992) 281
28. Engdahl A. Chem. Phys. 178 (1993) 305
29. Zhang X.K., Lewars E.G., March R.E., and Parnis J.M. J. Phys. Chem. 97 (1993) 4320
30. Engdahl A., Nelander B., and Astrand P.-O. J. Chem. Phys. 99 (1993) 4894
31. Nowak M.J., Szczepaniak K., and Baran J.W. J. Mol. Struct. 47 (1978) 307
32. Bevan J.W., Martineau B., and Sandorfy C. Can. J. Chem. 57 (1979) 1341
33. Mettee H.D., Del Bene J.E., and Hauck S.I. J. Phys. Chem. 86 (1982) 5048
34. Andrews L., and Johnson G.L. J. Phys. Chem. 88 (1984) 5887
35. Bohn R.B., and Andrews L. J. Phys. Chem. 93 (1989) 5684
36. Dudis D.S., Everhart J.B., Branch T.M., and Hunnicutt S.S. J. Phys. Chem. 100 (1996) 2083
37. Han W.S., and Kim K. J. Phys. Chem. 100 (1996) 17124
38. Novoa J.J., and Mota F. Chem. Phys. Lett. 318 (2000) 345
39. Allerhand A., and Schleyer P.v.R. J. Am. Chem. Soc. 85 (1963) 1715
40. Jemmis E.D., Giju K.T., Sundararajan K., Sankaran K., Vidya V., Viswanathan K.S., and Leszczynski J. J. Mol. Struct. 510 (1999) 59
41. Sundararajan K., Sankaran K., Viswanathan K.S., Kulkarni A.D., and Gadre S.R. J. Phys. Chem. A 106 (2002) 1504
42. Sundararajan K., Viswanathan K.S., Kulkarni A.D., and Gadre S.R. J. Mol. Struct. 613 (2002) 209
43. Sundararajan K., Sankaran K., and Viswanathan K.S. J. Mol. Struct. 733 (2004) 187
44. Sundararajan K., and Viswanathan K.S. J. Mol. Struct. 798 (2006) 109
45. 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, 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 A.1, Gaussian, Inc., Pittsburgh, PA, 2003.
46. Schoone K., Smets J., Ramaekers R., Houben L., Adamowicz L., and Maes G. J. Mol. Struct. 649 (2003) 61
47. Boys S.F., and Bernadi F. Mol. Phys. 19 (1970) 553
48. K. Irikura, National Institute of Standards and Tecnology, Gaithesburg, MD, USA, 1995.
49. Bader R.F.W. Atoms in Molecules. A Quantum Theory (1994), Clarendon Press, Oxford
50. Bone R.G.A., and Bader R.F.W. J. Phys. Chem. 100 (1996) 10892
51. F. Biegle-Koning, R.F.W. Bader, W.-H.J. Tang, Comput. Chem. 96 (2000) 6796 (AIM 2000, Version 1).
52. Bemish R.J., Block P.A., Pederson L.G., Yang W., and Miller R.E. J. Chem. Phys. 99 (1993) 8585
53. Dellepiane G., and Overend J. Spectrochim. Acta 22 (1966) 593
54. Turi L., and Dannenberg J.J. J. Phys. Chem. 97 (1993) 7899