H/D isotope effect in methyl torsional interaction of acetone as calculated by a multicomponent molecular orbital method

Journal of Chemical Physics

Volumn 129, Issue 21, 2008, Pages

  Ishimoto, Takayoshi ^a,b   Ishihara, Yasuyuki ^c   Teramae, Hiroyuki ^c   Baba, Masaaki ^d   Nagashima, Umpei ^a,b  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c JOSAI UNIVERSITY   (Japan)

^d KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONE; ATOMS; CARRIER MOBILITY; DATA STORAGE EQUIPMENT; DEUTERIUM; DEUTERIUM COMPOUNDS; DISTRIBUTION FUNCTIONS; EXPERIMENTS; FLOW INTERACTIONS; ISOTOPES; JOINTS (ANATOMY); MOLECULAR MODELING; MOLECULAR ORBITALS; NUCLEAR PHYSICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; PROBABILITY DENSITY FUNCTION; PROTONS; QUANTUM CHEMISTRY; QUANTUM ELECTRONICS; QUANTUM THEORY; ROTATION; SEMICONDUCTOR COUNTERS; SEMICONDUCTOR QUANTUM WIRES; WAVE FUNCTIONS;

ANHARMONICITY; BOND DISTANCES; DEUTERATED ACETONES; GEOMETRICAL PARAMETERS; INTERNAL ROTATIONS; ISOTOPE EFFECTS; MO METHODS; MOLECULAR ORBITAL METHODS; MOMENTS OF INERTIAS; PROTONIC; QUANTUM EFFECTS; REPULSIVE INTERACTIONS; ROTATIONAL CONSTANTS; TORSIONAL INTERACTIONS;

METHOD OF MOMENTS;

EID: 57349111976     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3028540     Document Type: Article

References (51)

1. D. B. Moss, C. S. Parmenter, and G. E. Ewing, J. Chem. Phys. 0021-9606 10.1063/1.452591 86, 51 (1987).
2. M. Ito, J. Phys. Chem. 0022-3654 10.1021/j100287a007 91, 517 (1987).
3. J. D. Swalen and C. C. Costain, J. Chem. Phys. 0021-9606 10.1063/1.1730653 31, 1562 (1959).
4. W. G. Fateley and F. A. Miller, Spectrochim. Acta, Part A 18, 977 (1962). 0584-8539
5. R. Nelson and L. Pierce, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(65)90144-X 18, 344 (1965).
6. D. R. Smith, B. K. McKenna, and K. D. Möller, J. Chem. Phys. 0021-9606 10.1063/1.1727869 45, 1904 (1966).
7. T. Iijima, Bull. Chem. Soc. Jpn. 0009-2673 10.1246/bcsj.45.3526 45, 3526 (1972).
8. J. Demaison, A. Dubrulle, D. Boucher, J. Burie, and B. P. Van Eijck, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(82)90306-X 94, 211 (1982).
9. M. Baba, I. Hanazaki, and U. Nagashima, J. Chem. Phys. 0021-9606 10.1063/1.448886 82, 3938 (1985).
10. J. M. Vacherand, B. P. Van Eijck, J. Burie, and J. Demaison, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(86)90175-X 118, 355 (1986).
11. P. Groner, G. A. Guirgis, and J. R. Durig, J. Chem. Phys. 0021-9606 10.1063/1.452308 86, 565 (1987).
12. H. Zuckermann, B. Schmitz, and Y. Haas, J. Phys. Chem. 0022-3654 10.1021/j100347a042 93, 4083 (1989).
13. J. G. Philis, J. M. Berman, and L. Goodman, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(90)85063-I 167, 16 (1990).
14. H. Zuckermann, Y. Haas, M. Drabbels, J. Heinze, W. L. Meerts, J. Reuss, and J. Van Bladel, Chem. Phys. 0301-0104 10.1016/0301-0104(92)87103-G 163, 193 (1992).
15. Y. G. Smeyers, M. L. Senent, V. Botella, and D. C. Moule, J. Chem. Phys. 0021-9606 10.1063/1.464157 98, 2754 (1993).
16. P. Groner, J. Mol. Struct. 550-551, 473 (2000). 0022-2860
17. P. Bowers and L. Schäfer, J. Mol. Struct. 0022-2860 10.1016/0022-2860(80)85280-X 69, 233 (1980).
18. Y. G. Smeyers and M. N. Bellido, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560230221 23, 507 (1983).
19. J. S. Crighton and S. Bell, J. Mol. Spectrosc. 0022-2852 10.1016/0022-2852(86)90177-3 118, 383 (1986).
20. A. G. Ozkabak, J. G. Philis, and L. Goodman, J. Am. Chem. Soc. 0002-7863 10.1021/ja00178a002 112, 7854 (1990).
21. R. J. Berry, R. J. Waltman, J. Pacansky, and A. T. Hagler, J. Phys. Chem. 99, 10511 (1995). 0022-3654
22. B. A. Krantz, A. K. Srivastava, S. Nauli, D. Baker, R. T. Sauer, and T. R. Sosnick, Nat. Struct. Biol. 9, 458 (2002). 1072-8368
23. Z. Shi, C. A. Olson, N. R. Kallenbach, and T. R. Sosnick, J. Am. Chem. Soc. 0002-7863 10.1021/ja027740n 124, 13994 (2002).
24. M. Turowski, N. Yamakawa, J. Meller, K. Kimata, T. Ikegami, K. Hosoya, N. Tanaka, and E. R. Thornton, J. Am. Chem. Soc. 0002-7863 10.1021/ja036006g 125, 13836 (2003).
25. V. Shafirovich, A. Dourandin, and N. E. Geacintov, J. Phys. Chem. B 1089-5647 10.1021/jp0044734 105, 8431 (2001).
26. I. Vakonakis and A. C. LiWang, J. Am. Chem. Soc. 0002-7863 10.1021/ja048981t 126, 5688 (2004).
27. J. Wölk and R. Strey, J. Phys. Chem. B 1089-5647 10.1021/jp0115805 105, 11683 (2001).
28. M. Mayer and T. L. James, J. Am. Chem. Soc. 0002-7863 10.1021/ja027526z 124, 13376 (2002).
29. B. W. Chellgren and T. P. Creamer, J. Am. Chem. Soc. 0002-7863 10.1021/ja045425q 126, 14734 (2004).
30. D. Sicinska, D. G. Truhlar, and P. Paneth, J. Am. Chem. Soc. 0002-7863 10.1021/ja042298p 127, 5414 (2005).
31. J. Pu, S. Ma, J. Gao, and D. G. Truhlar, J. Phys. Chem. B 1089-5647 10.1021/jp051184c 109, 8551 (2005).
32. T. Miyazaki, Atom Tunneling Phenomena in Physics, Chemistry, and Biology (Springer-Verlag, Berlin, 2003).
33. N. D. Sokolov, M. V. Vener, and V. A. Savel'ev, J. Mol. Struct. 0022-2860 10.1016/0022-2860(90)85046-L 222, 365 (1990).
34. L. Melander and W. H. Saunders, Reaction Rate of Isotopic Molecules (Wiley, New York, 1980).
35. A. R. Ubbelohde and K. J. Gallagher, Acta Crystallogr. 8, 71 (1955). 0365-110X
36. N. Dalal, A. Klymachyov, and A. Bussmann-Holder, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.81.5924 81, 5924 (1998).
37. M. Tachikawa, K. Mori, K. Suzuki, and K. Iguchi, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1998)70:3<491::AID-QUA5>3.0.CO;2-P 70, 491 (1998).
38. M. Tachikawa, K. Mori, H. Nakai, and K. Iguchi, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(98)00519-3 290, 437 (1998).
39. M. Tachikawa, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(02)00881-3 360, 494 (2002).
40. T. Ishimoto, M. Tachikawa, M. Yamauchi, H. Kitagawa, H. Tokiwa, and U. Nagashima, J. Phys. Soc. Jpn. 0031-9015 10.1143/JPSJ.73.1775 73, 1775 (2004).
41. T. Udagawa, T. Ishimoto, H. Tokiwa, M. Tachikawa, and U. Nagashima, J. Phys. Chem. A 1089-5639 10.1021/jp0615656 110, 7279 (2006).
42. T. Ishimoto, M. Tachikawa, and U. Nagashima, J. Chem. Phys. 0021-9606 10.1063/1.2151897 124, 014112 (2006).
43. T. Ishimoto, M. Tachikawa, and U. Nagashima, J. Chem. Phys. 0021-9606 10.1063/1.2352753 125, 144103 (2006).
44. T. Ishimoto, M. Tachikawa, H. Tokiwa, and U. Nagashima, Chem. Phys. 0301-0104 10.1016/j.chemphys.2005.03.007 314, 231 (2005).
45. Y. Itou, S. Mori, T. Udagawa, M. Tachikawa, T. Ishimoto, and U. Nagashima, J. Phys. Chem. A 1089-5639 10.1021/jp065759x 111, 261 (2007).
46. T. Ishimoto, Y. Ishihara, H. Teramae, M. Baba, and U. Nagashima, J. Chem. Phys. 0021-9606 10.1063/1.2917149 128, 184309 (2008).
47. M. Tachikawa, K. Taneda, and K. Mori, Int. J. Quantum Chem. 0020-7608 10.1002/(SICI)1097-461X(1999)75:4/5<497::AID-QUA15>3.0.CO;2-C 75, 497 (1999).
48. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision B.05, Gaussian, Inc., Pittsburgh, PA, 2004.
49. See EPAPS Document No. E-JCPSA6-129-002846 for the computed geometrical parameters. For more information on EPAPS, see http://www.aip.org/pubserves/ epaps.html.
50. T. Ishimoto, M. Tachikawa, and U. Nagashima, Int. J. Quantum Chem. 0020-7608 10.1002/qua.20932 106, 1465 (2006).
51. D. A. Shea, L. Goodman, and M. G. White, J. Chem. Phys. 0021-9606 10.1063/1.480850 112, 2762 (2000).