Delocalized electrons in infrared intensities

Journal of Molecular Structure

Volumn 1056-1057, Issue 1, 2014, Pages 84-96

  Torii, Hajime ^a  

^a SHIZUOKA UNIVERSITY   (Japan)

Author keywords

Charge flux; Electron density; Halogen bond; Hydrogen bond; Infrared intensity; Vibronic coupling

Indexed keywords

CHARGE FLUX; DELOCALIZED ELECTRON; DENSITY DERIVATIVES; ELECTRONIC MOTIONS; HALOGEN BONDS; INFRARED INTENSITY; MOLECULAR SYSTEMS; VIBRONIC COUPLING;

ELECTRON DENSITY MEASUREMENT; HYDROGEN BONDS;

CARRIER CONCENTRATION;

EID: 84886744748     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2013.09.050     Document Type: Article

References (90)

1. J.C. Decius J. Mol. Spectrosc. 57 1975 348
2. A.J. van Straten, and W.M.A. Smit J. Mol. Spectrosc. 62 1976 297
3. M. Gussoni, C. Castiglioni, and G. Zerbi J. Phys. Chem. 88 1984 600
4. M. Gussoni, P. Jona, and G. Zerbi J. Chem. Phys. 78 1983 6802
5. K. Palmo, and S. Krimm J. Comput. Chem. 19 1998 754
6. S. Masuda, H. Torii, and M. Tasumi J. Phys. Chem. 100 1996 15335
7. H. Torii J. Am. Chem. Soc. 124 2002 9272
8. H. Torii J. Comput. Chem. 23 2002 997
9. C. Castiglioni, J.T. Lopez Navarrete, G. Zerbi, and M. Gussoni Solid State Commun. 65 1988 625
10. C. Castiglioni, M. Tommasini, and G. Zerbi Phil. Trans. R. Soc. London A 362 2004 2425
11. 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, V. Bakken, 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 D.01, Gaussian Inc., Wallingford CT, 2004.
12. L.S. Lussier, C. Sandorfy, H. Le-Thanh, and D. Vocelle J. Phys. Chem. 91 1987 2282
13. T. Miyazawa, T. Shimanouchi, and S. Mizushima J. Chem. Phys. 24 1956 408
14. S. Krimm, and J. Bandekar Adv. Protein Chem. 38 1986 181
15. D.M. Byler, and H. Susi Biopolymers 25 1986 469
16. W.K. Surewicz, H.H. Mantsch, and D. Chapman Biochemistry 32 1993 389
17. H. Torii, and M. Tasumi J. Mol. Struct. 300 1993 171
18. J. Szczepanski, D. Roser, W. Personette, M. Eyring, R. Pellow, and M. Vala J. Phys. Chem. 96 1992 7876
19. D.M. Hudgins, S.A. Sandford, and L.J. Allamandola J. Phys. Chem. 98 1994 4243
20. H. Torii, Y. Ueno, A. Sakamoto, and M. Tasumi Can. J. Chem. 82 2004 951
21. F. Pauzat, D. Talbi, M.D. Miller, D.J. DeFrees, and Y. Ellinger J. Phys. Chem. 96 1992 7882
22. S.R. Langhoff J. Phys. Chem. 100 1996 2819
23. H. Torii, Y. Ueno, A. Sakamoto, and M. Tasumi J. Phys. Chem. A 103 1999 5557
24. H. Torii, and M. Tasumi J. Chem. Phys. 97 1992 86
25. H. Torii J. Chem. Phys. 133 2010 034504
26. W.L. Peticolas, L. Nafie, P. Stein, and B. Fanconi J. Chem. Phys. 52 1970 1576
27. W.D. Jones, and W.T. Simpson J. Chem. Phys. 32 1960 1747
28. L.A. Nafie, and T.B. Freedman J. Chem. Phys. 71 1983 7108
29. H. Torii J. Phys. Chem. A 104 2000 413
30. H. Torii Chem. Phys. Lett. 306 1999 381
31. H. Torii Vib. Spectrosc. 24 2000 3
32. W.P. Su, J.R. Schrieffer, and A.J. Heeger Phys. Rev. B 22 1980 2099
33. A.J. Heeger, S. Kivelson, J.R. Schrieffer, and W.-P. Su Rev. Mod. Phys. 60 1988 781
34. C.A. Coulson, and H.C. Longuet-Higgins Proc. R. Soc. London A 192 1947 16
35. H. Torii J. Phys. Chem. B 114 2010 13403
36. H. Torii J. Phys. Chem. B 115 2011 6636
37. H. Torii J. Phys. Chem. Lett. 3 2012 112
38. R.S. Mulliken J. Chem. Phys. 23 1955 1833
39. D. Galimberti, A. Milani, and C. Castiglioni J. Chem. Phys. 138 2013 164115
40. D. Galimberti, A. Milani, and C. Castiglioni J. Chem. Phys. 139 2013 074304
41. U. Dinur, and A.T. Hagler J. Chem. Phys. 91 1989 2949
42. U. Dinur J. Phys. Chem. 95 1991 6201
43. D.N. Glew, and N.S. Rath Can. J. Chem. 49 1971 837
44. S.A. Corcelli, and J.L. Skinner J. Phys. Chem. A 109 2005 6154
45. A.C. Legon Angew. Chem. Int. Ed. 38 1999 2686
46. P. Metrangolo, H. Neukirch, T. Pilati, and G. Resnati Acc. Chem. Res. 38 2005 386
47. P. Politzer, K.E. Riley, F.A. Bulat, and J.S. Murray Comput. Theor. Chem. 998 2012 2
48. P. Politzer, and J.S. Murray ChemPhysChem 14 2013 278
49. N. Ramasubbu, R. Parthasarathy, and P. Murray-Rust J. Am. Chem. Soc. 108 1986 4308
50. J.P.M. Lommerse, A.J. Stone, R. Taylor, and F.H. Allen J. Am. Chem. Soc. 118 1996 3108
51. H. Torii J. Chem. Phys. 119 2003 2192
52. P. Auffinger, F.A. Hays, E. Westhof, and P.S. Ho Proc. Natl. Acad. Sci. USA 101 2004 16789
53. D.M. Himmel, K. Das, A.D. Clark Jr., S.H. Hughes, A. Benjahad, S. Oumouch, J. Guillemont, S. Coupa, A. Poncelet, I. Csoka, C. Meyer, K. Andries, C.H. Nguyen, D.S. Grierson, and E. Arnold J. Med. Chem. 48 2005 7582
54. F. Zordan, L. Brammer, and P. Sherwood J. Am. Chem. Soc. 127 2005 5979
55. W. Wang, and P. Hobza J. Phys. Chem. A 112 2008 4114
56. H. Torii, and M. Yoshida J. Comput. Chem. 31 2010 107
57. J.E. Del Bene, I. Alkorta, and J. Elguero J. Phys. Chem. A 114 2010 12958
58. S. Tsuzuki, A. Wakisaka, T. Ono, and T. Sonoda Chem. Eur. J. 18 2012 951
59. S.M. Huber, J.D. Scanlon, E. Jimenez-Izal, J.M. Ugalde, and I. Infante Phys. Chem. Chem. Phys. 15 2013 10350
60. H. Torii, in: G. Maroulis (Ed.), Atoms, molecules and clusters in electric fields: Theoretical approaches to the calculation of electric polarizability, Imperial College Press, 2006, p. 179.
61. D.E. Logan Chem. Phys. 103 1986 215
62. H. Torii, and M. Tasumi J. Chem. Phys. 99 1993 8459
63. S. Krimm, and Y. Abe Proc. Natl. Acad. Sci. USA 69 1972 2788
64. W.H. Moore, and S. Krimm Proc. Natl. Acad. Sci. USA 72 1975 4933
65. H. Torii, and M. Tasumi J. Chem. Phys. 96 1992 3379
66. H. Torii, and M. Tasumi J. Raman Spectrosc. 29 1998 81
67. P. Hamm, M. Lim, and R.M. Hochstrasser J. Phys. Chem. B 102 1998 6123
68. R. Schweitzer-Stenner J. Raman Spectrosc. 32 2001 711
69. S. Cha, S. Ham, and M. Cho J. Chem. Phys. 117 2002 740
70. J.W. Brauner, C.R. Flach, and R. Mendelsohn J. Am. Chem. Soc. 127 2005 100
71. J. Kim, R. Huang, J. Kubelka, P. Bouř, and T.A. Keiderling J. Phys. Chem. B 110 2006 23590
72. R.D. Gorbunov, and G. Stock Chem. Phys. Lett. 437 2007 272
73. V. Buch J. Phys. Chem. B 109 2005 17771
74. H. Torii, M. Musso, and M.G. Giorgini J. Phys. Chem. A 109 2005 7797
75. H. Torii J. Phys. Chem. A 110 2006 9469
76. B.M. Auer, and J.L. Skinner J. Chem. Phys. 128 2008 224511
77. A. Paarmann, T. Hayashi, S. Mukamel, and R.J.D. Miller J. Chem. Phys. 128 2008 191103
78. P. Hamm, M. Lim, W.F. DeGrado, and R.M. Hochstrasser Proc. Natl. Acad. Sci. USA 96 1999 2036
79. P. Hamm, and S. Woutersen Bull. Chem. Soc. Jpn. 75 2002 985
80. T.l.C. Jansen, and J. Knoester Biophys. J. 94 2008 1818
81. J.E. Bertie, and Z. Lan Appl. Spectrosc. 50 1996 1047
82. M. Heyden, J. Sun, S. Funkner, G. Mathias, H. Forbert, M. Havenith, and D. Marx Proc. Natl. Acad. Sci. USA 107 2010 12068
83. B. Guillot J. Chem. Phys. 95 1991 1543
84. F. Paesani, S.S. Xantheas, and G.A. Voth J. Phys. Chem. B 113 2009 13118
85. P.A. Madden, and R.W. Impey Chem. Phys. Lett. 123 1986 502
86. E. Harder, J.D. Eaves, A. Tokmakoff, and B.J. Berne Proc. Natl. Acad. Sci. USA 102 2005 11611
87. G.S. Fanourgakis, and S.S. Xantheas J. Chem. Phys. 128 2008 074506
88. M. Sharma, R. Resta, and R. Car Phys. Rev. Lett. 95 2005 187401
89. H. Torii Chem. Phys. 419 2013 90
90. H. Torii J. Phys. Chem. A 117 2013 2044