Synthesis and microwave spectrum of vinyl isoselenocyanate (H 2C=CHNCSe), a compound with a quasilinear CNCSe chain

Journal of Physical Chemistry A

Volumn 116, Issue 16, 2012, Pages 4074-4081

  Møllendal, Harald ^a   Samdal, Svein ^a   Bunkan, Arne Joakim C ^a   Guillemin, Jean Claude ^b  

^a UNIVERSITY OF OSLO   (Norway)

^b UNIV RENNES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIPERIPLANAR; BASIS SETS; BENDING VIBRATIONS; CCSD; HIGH ENERGY; IN-PLANE BENDING; LARGE-AMPLITUDE VIBRATION; MICROWAVE SPECTRUM; POTENTIAL FUNCTION; QUANTUM CHEMICAL CALCULATIONS; QUANTUM CHEMICAL METHODOLOGY; QUASI-LINEAR; RELATIVE INTENSITY; ROTAMERS; SPECTRAL RANGE; VERY LOW FREQUENCY; VIBRATIONALLY EXCITED STATE;

EXCITED STATES; QUANTUM CHEMISTRY;

MICROWAVE SPECTROSCOPY;

ORGANOSELENIUM DERIVATIVE; VINYL ISOSELENOCYANATE;

ARTICLE; CHEMISTRY; MICROWAVE RADIATION; QUANTUM THEORY; SYNTHESIS;

MICROWAVES; ORGANOSELENIUM COMPOUNDS; QUANTUM THEORY;

EID: 84860283120     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp301803z     Document Type: Article

References (37)

1. Vogt, J.; Winnewisser, M. Ber. Bunsen-Ges. Phys. Chem. 1984, 88, 444
2. Vogt, J.; Winnewisser, M. Ber. Bunsen-Ges. Phys. Chem. 1984, 88, 439
3. Vogt, J.; Winnewisser, M. Ber. Bunsen-Ges. Phys. Chem. 1984, 88, 439
4. Yamada, K.; Winnewisser, M. Z. Naturforsch. A 1976, 31A, 139
5. Bunker, P. R.; Howe, D. J. J. Mol. Spectrosc. 1980, 83, 288
6. Koput, J. J. Mol. Spectrosc. 1986, 118, 448
7. Koput, J.; Stroh, F.; Winnewisser, M. J. Mol. Spectrosc. 1990, 140, 31
8. Koput, J.; Krüger, M.; Dreizler, H. J. Mol. Spectrosc. 1992, 151, 260
9. Franklin, W. J.; Werner, R. L.; Ashby, R. A. Spectrochim. Acta A 1974, 30A, 1293
10. Sakaizumi, T.; Yasukawa, A.; Miyamoto, H.; Ohashi, O.; Yamaguchi, I. Bull. Chem. Soc. Jpn. 1986, 59, 1614
11. Sakaizumi, T.; Iida, K.; Ohashi, O.; Yamaguchi, I. Bull. Chem. Soc. Jpn. 1986, 59, 1991
12. Badawi, H. M.; Forner, W.; Seddigi, Z. S. J. Mol. Struct. (THEOCHEM) 2003, 631, 127
13. Kirby, C.; Kroto, H. W. J. Mol. Spectrosc. 1978, 70, 216
14. Caminati, W. J. Mol. Struct. 1988, 190, 227
15. Chrostowska, A.; Matrane, A.; Maki, D.; Khayar, S.; Ushiki, H.; Graciaa, A.; Belachemi, L.; Guillemin, J.-C. ChemPhysChem 2012, 13, 226
16. Møllendal, H.; Leonov, A.; de Meijere, A. J. Phys. Chem. A 2005, 109, 6344
17. Møllendal, H.; Cole, G. C.; Guillemin, J.-C. J. Phys. Chem. A 2006, 110, 921
18. Samdal, S.; Møllendal, H.; Hnyk, D.; Holub, J. J. Phys. Chem. A 2011, 115, 3380
19. Wodarczyk, F. J.; Wilson, E. B., Jr. J. Mol. Spectrosc. 1971, 37, 445
20. GRAMS/AI, 7 th ed.; Thermo Scientific: Waltham, MA, 2002.
21. Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schültz, M.; Celani, P.; Korona, T.; Berning, A. A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Goll, E.; Hampel, C.; Hetzer, G.; Hrenar, T.; Knizia, G.; Koeppl, C.; Liu, Y.; Lloyd, A. W.; Palmieri, R. P.; Pfluger, K.; Pitzer, R.; Reiher, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Wang, M.; Wolf, A. Molpro, version 2010.1; University College Cardiff Consultants Limited: Cardiff, U.K., 2010. Accessed January 2012. Available at http://www.molpro.net/.
22. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C; Jaramillo, J.; Gomperts, R. E.; Stratmann, O.; Yazyev, A. J.; Austin, R.; Cammi, C.; Pomelli, J. W.; Ochterski, R.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision B.01; Gaussian, Inc: Wallingford, CT, 2010.
23. Deegan, M. J. O.; Knowles, P. J. Chem. Phys. Lett. 1994, 227, 321
24. Purvis, G. D., III; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910
25. Scuseria, G. E.; Janssen, C. L.; Schaefer, H. F., III. J. Chem. Phys. 1988, 89, 7382
26. Hampel, C.; Peterson, K. A.; Werner, H. J. Chem. Phys. Lett. 1992, 190, 1
27. Becke, A. D. Phys. Rev. A 1988, 38, 3098
28. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785
29. Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215
30. Peterson, K. A.; Dunning, T. H., Jr. J. Chem. Phys. 2002, 117, 10548
31. Watson, J. K. G. Vibrational Spectra and Structure; Elsevier: Amsterdam, 1977; Vol. 6.
32. Hirota, E.; Endo, Y.; Saito, S.; Yoshida, K.; Yamaguchi, I.; Machida, K. J. Mol. Spectrosc. 1981, 89, 223
33. Ray, B. S. Z. Phys. 1932, 78, 74
34. Sørensen, G. O. J. Mol. Spectrosc. 1967, 22, 325
35. Costain, C. C. J. Chem. Phys. 1958, 29, 864
36. Kraitchman, J. Am. J. Phys 1953, 21, 17
37. Van Eijck, B. P. J. Mol. Spectrosc. 1982, 91, 348