Nature and strength of sulfur-centred hydrogen bonds: Laser spectroscopic investigations in the gas phase and quantum-chemical calculations

International Reviews in Physical Chemistry

Volumn 34, Issue 1, 2015, Pages 99-160

  Biswal, Himansu S ^a   Bhattacharyya, Surjendu ^b,c   Bhattacherjee, Aditi ^b,d   Wategaonkar, Sanjay ^b  

^a NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH   (India)

^b TATA INSTITUTE OF FUNDAMENTAL RESEARCH   (India)

^c INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

^d LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

Birge Sponer; Dipeptides; Hydrogen sulphide; Methionine; N H S interaction; O H S interaction; Phenylal anine; Sulfur centred hydrogen bond; S H O interaction; S H interaction; ZEKE spectroscopy

Indexed keywords

EID: 84926161951     PISSN: 0144235X     EISSN: 1366591X     Source Type: Journal    
DOI: 10.1080/0144235X.2015.1022946     Document Type: Article

References (240)

1. [1] W.M. Latimer and W.H. Rodebush, J. Am. Chem. Soc. 42, 1419 (1920).
2. [2] E. Arunan, G.R. Desiraju, R.A. Klein, J. Sadlej, S. Scheiner, I. Alkorta, D.C. Clary, R.H. Crabtree, J.J. Dannenberg, P. Hobza, H.G. Kjaergaard, A.C. Legon, B. Mennucci, and D.J. Nesbitt, Pure Appl. Chem. 83, 1619 (2011).
3. [3] G.C. Pimentel and A.L. McClellan, The Hydrogen Bond (W. H. Freeman, New York, 1960).
4. [4] D.J. Sutor, Nature 195, 68 (1962).
5. [5] G.A. Jeffrey and W. Saenger, Hydrogen Bonding in Biological Structures (Springer-Verlag, Berlin, 1991).
6. [6] S. Suzuki, P.G. Green, R.E. Bumgarner, S. Dasgupta, W.A. Goddard, and G.A. Blake, Science 257, 942 (1992).
7. [7] I.K. McDonald and J.M. Thornton, J. Mol. Biol. 238, 777 (1994).
8. [8] J.K. Myers and C.N. Pace, Biophys. J. 71, 2033 (1996).
9. [9] T.S. Zwier, Annu. Rev. Phys. Chem. 47, 205 (1996).
10. [10] G.A. Jeffrey, An Introduction to Hydrogen Bonding (Oxford University Press, New York, 1997).
11. [11] K.S. Kim and R.A. Friesner, J. Am. Chem. Soc. 119, 12952 (1997).
12. [12] S. Scheiner, Hydrogen Bonding: A Theoretical Perspective (Oxford University Press, New York, 1997).
13. [13] E. Arunan, Curr. Sci. 77, 1233 (1999).
14. [14] G.R. Desiraju and T. Steiner, The Weak Hydrogen Bond in Structural Chemistry and Biology (Oxford University Press, New York, 1999).
15. [15] T.W. Martin and Z.S. Derewenda, Nat. Struct. Biol. 6, 403 (1999).
16. [16] D.C. Clary, D.M. Benoit, and T. van Mourik, Acc. Chem. Res. 33, 441 (2000).
17. [17] G.R. Desiraju, Acc. Chem. Res. 35, 565 (2002).
18. [18] T. Steiner, Angew. Chem. Int. Ed. 41, 48 (2002).
19. [19] P. Hobza, R. Zahradník, and K. Müller-Dethlefs, Collect. Czech. Chem. Commun. 71, 443 (2006).
20. [20] S.A. Coulocheri, D.G. Pigis, K.A. Papavassiliou, and A.G. Papavassiliou, Biochimie 89, 1291 (2007).
21. [21] G. Gilli and P. Gilli, The Nature of the Hydrogen Bond (Oxford University Press, New York, 2009).
22. [22] P. Hobza and K. Müller-Dethlefs, Non-covalent Interactions: Theory and Experiment (Royal Society of Chemistry, Cambridge, 2010).
23. [23] O. Takahashi, Y. Kohno, and M. Nishio, Chem. Rev. 110, 6049 (2010).
24. [24] X.Z. Li, B. Walker, and A. Michaelides, Proc. Nat. Acad. Sci. U.S.A. 108, 6369 (2011).
25. [25] L. Zandarashvili, D.W. Li, T. Wang, R. Bruschweiler, and J. Iwahara, J. Am. Chem. Soc. 133, 9192 (2011).
26. [26] M. Olschewski, S. Knop, J. Lindner, and P. Vöhringer, Angew. Chem. Int. Ed. 52, 9634 (2013).
27. [27] M. Mons, I. Dimicoli, and F. Piuzzi, Int. Rev. Phys. Chem. 21, 101 (2002).
28. [28] J. Černý and P. Hobza, Phys. Chem. Chem. Phys. 9, 5291 (2007).
29. [29] M.S. de Vries and P. Hobza, Annu. Rev. Phys. Chem. 58, 585 (2007).
30. [30] T.R. Rizzo, J.A. Stearns, and O.V. Boyarkin, Int. Rev. Phys. Chem. 28, 481 (2009).
31. [31] P. Song and F.C. Ma, Int. Rev. Phys. Chem. 32, 589 (2013).
32. [32] E.N. Baker and R.E. Hubbard, Prog. Biophys. Mol. Biol. 44, 97 (1984).
33. [33] J.A. Ippolito, R.S. Alexander, and D.W. Christianson, J. Mol. Biol. 215, 457 (1990).
34. [34] D.F. Sticke, L.G. Presta, K.A. Dill, and G.D. Rose, J. Mol. Biol. 226, 1143 (1992).
35. [35] S. Hovmöller, T. Zhou, and T. Ohlson, Acta Cryst. D 58, 768 (2002).
36. [36] S. Rajagopal and S. Vishveshwara, FEBS J. 272, 1819 (2005).
37. [37] S.K. Panigrahi and G.R. Desiraju, Proteins Struct. Funct. Bioinf. 67, 128 (2007).
38. [38] M. Enciso and A. Rey, J. Chem. Phys. 132, 235102 (2010).
39. [39] A. Mittal and B. Jayaram, J. Biomol. Struct. Dyn. 28, 443 (2010).
40. [40] A.B. Wolk, C.M. Leavitt, E. Garand, and M.A. Johnson, Acc. Chem. Res. 47, 202 (2014).
41. [41] M. Brandl, M.S. Weiss, A. Jabs, J. Sühnel and R. Hilgenfeld, J. Mol. Biol. 307, 357 (2001).
42. [42] L. Jiang and L.H. Lai, J. Biol. Chem. 277, 37732 (2002).
43. [43] S. Scheiner, T. Kar, and J. Pattanayak, J. Am. Chem. Soc. 124, 13257 (2002).
44. [44] K. Manikandan and S. Ramakumar, Proteins 56, 768 (2004).
45. [45] S. Sarkhel and G.R. Desiraju, Proteins 54, 247 (2004).
46. [46] P. Ottiger, C. Pfaffen, R. Leist, S. Leutwyler, R.A. Bachorz, and W. Klopper, J. Phys. Chem. B 113, 2937 (2009).
47. [47] A.J. Tursi and E.R. Nixon, J. Chem. Phys. 53, 518 (1970).
48. [48] J.R. Sabin, J. Am. Chem. Soc. 93, 3613 (1971).
49. [49] S. Li and Y.S. Li, Spectrochim. Acta, Part A 47, 201 (1991).
50. [50] M. Wierzejewska, Vib. Spectrosc. 23, 253 (2000).
51. [51] M. Wierzejewska, J. Mol. Struct. 520, 199 (2000).
52. [52] L.H. Xu, Q. Liu, R.D. Suenram, F.J. Lovas, A.R.H. Walker, J.O. Jensen, and A.C. Samuels, J. Mol. Spectrosc. 228, 243 (2004).
53. [53] D.L. Crittenden, J. Phys. Chem. A 113, 1663 (2009).
54. [54] J.A. Platts, S.T. Howard, and B.R.F. Bracke, J. Am. Chem. Soc. 118, 2726 (1996).
55. [55] E.M. Cabaleiro-Lago and J. Rodríguez-Otero, J. Phys. Chem. A 106, 7440 (2002).
56. [56] F. Wennmohs, V. Staemmler, and M. Schindler, J. Chem. Phys. 119, 3208 (2003).
57. [57] M. Wierzejewska and M. Sałdyka, Chem. Phys. Lett. 391, 143 (2004).
58. [58] A. Vila and R.A. Mosquera, Int. J. Quantum Chem. 106, 928 (2006).
59. [59] A. Jezierska, J.J. Panek and R. Mazzarello, Theor. Chem. Acc. 124, 319 (2009).
60. [60] R. Steudel and Y. Steudel, J. Phys. Chem. A 113, 9920 (2009).
61. [61] D. Kaur, D. Aulakh, S. Khanna, and H. Singh, J. Sulfur Chem. 35, 290 (2014).
62. [62] N. Ueyama, N. Nishikawa, Y. Yamada, T. Okamura, S. Oka, H. Sakurai, and A. Nakamura, Inorg. Chem. 37, 2415 (1998).
63. [63] A. Nangia and G.R. Desiraju, J. Mol. Struct. 474, 65, (1999).
64. [64] J.M. Word, S.C. Lovell, T.H. LaBean, H.C. Taylor, M.E. Zalis, B.K. Presley, J.S. Richardson, and D.C. Richardson, J. Mol. Biol. 285, 1711 (1999).
65. [65] J.M. Word, S.C. Lovell, J.S. Richardson, and D.C. Richardson, J. Mol. Biol. 285, 1735 (1999).
66. [66] S. François, M.M. Rohmer, M. Bénard, A.C. Moreland, and T.B. Rauchfuss, J. Am. Chem. Soc. 122, 12743 (2000).
67. [67] T. Steiner, Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 56, 876 (2000).
68. [68] B.W. Beck, Q. Xie, and T. Ichiye, Biophys. J. 81, 601 (2001).
69. [69] G.L. Duan, V.H. Smith, and D.F. Weaver, Mol. Phys. 99, 1689 (2001).
70. [70] M.K. Krepps, S. Parkin, and D.A. Atwood, Cryst. Growth Des. 1, 291 (2001).
71. [71] T.W. Hambley, D.E. Hibbs, P. Turner, S.T. Howard, and M.B. Hursthouse, J. Chem. Soc.-Perkin Trans. 2, 235 (2002).
72. [72] D.E. Lynch, I. McClenaghan, M.E. Light, and S.J. Coles, Cryst. Eng. 5, 79 (2002).
73. [73] A. Usman, H.K. Fun, N.C. Ganguly, M. Datta, and K. Ghosh, Acta Crystallogr., Sect. E: Struct. Rep. Online 59, O773 (2003).
74. [74] C.N. Sundaresan, S. Dixit, and P. Venugopalan, J. Mol. Struct. 693, 205 (2004).
75. [75] J. Valdés-Martínez, S. Hernández-Ortega, M. Rubio, D.T. Li, J.K. Swearingen, W. Kaminsky, D.R. Kelman, and D.X. West, J. Chem. Crystallogr. 34, 533 (2004).
76. [76] L. Moroder, J. Pept. Sci. 11, 187 (2005).
77. [77] M. Tutughamiarso, and E. Egert, Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 67, O439 (2011).
78. [78] K. Naktode, R.K. Kottalanka, and T.K. Panda, New J. Chem. 36, 2280 (2012).
79. [79] V.S. Minkov and E.V. Boldyreva, J. Phys. Chem. B 117, 14247 (2013).
80. [80] M. Olivella, G. Caltabiano, and A. Cordomi, BMC Struct. Biol. 13, 10 (2013).
81. [81] Y.J. Zhou, M.M. Zhang, and X.S. Wang, J. Chem. Crystallogr. 43, 26 (2013).
82. [82] M.A. AlDamen and M. Sinnokrot, J. Struct. Chem. 55, 53 (2014).
83. [83] L.M. Gregoret, S.D. Rader, R.J. Fletterick, and F.E. Cohen, Proteins 9, 99 (1991).
84. [84] D. Pal and P. Chakrabarti, J. Biomol. Struct. Dyn. 15, 1059 (1998).
85. [85] P. Zhou, F.F. Tian, F.L. Lv, and Z.C. Shang, Proteins Struct. Funct. Bioinf. 76, 151 (2009).
86. [86] F.H. Allen, C.M. Bird, R.S. Rowland, and P.R. Raithby, Acta Crystallogr., Sect. B: Struct. Sci. 53, 696 (1997).
87. [87] K.E. Ranaghan, J.E. Hung, G.J. Bartlett, T.J. Mooibroek, J.N. Harvey, D.N. Woolfson, W.A. van der Donk, and A.J. Mulholland, Chem. Sci. 5, 2191 (2014).
88. [88] T. Ebata, A. Fujii, and N. Mikami, Int. Rev. Phys. Chem. 17, 331 (1998).
89. [89] M.A. Duncan, Int. Rev. Phys. Chem. 22, 407 (2003).
90. [90] D.A. Wild and E.J. Bieske, Int. Rev. Phys. Chem. 22, 129 (2003).
91. [91] C. Kang and D.W. Pratt, Int. Rev. Phys. Chem. 24, 1 (2005).
92. [92] J.P. Simons, R.A. Jockusch, P. ÇarÇabal, I. Hünig, R.T. Kroemer, N.A. Macleod, and L.C. Snoek, Int. Rev. Phys. Chem. 24, 489 (2005).
93. [93] M. Fujii and O. Dopfer, Int. Rev. Phys. Chem. 31, 131 (2012).
94. [94] A. Fujii and K. Mizuse, Int. Rev. Phys. Chem. 32, 266 (2013).
95. [95] D.H. Levy, Annu. Rev. Phys. Chem. 31, 197 (1980).
96. [96] D.H. Levy, Science 214, 263 (1981).
97. [97] D.H. Levy, Sci. Am. 250, 96 (1984).
98. [98] C.S. Yeh, J.S. Pilgrim, K.F. Willey, D.L. Robbins, and M.A. Duncan, Int. Rev. Phys. Chem. 13, 231 (1994).
99. [99] M.A. Duncan, Annu. Rev. Phys. Chem. 48, 69 (1997).
100. [100] J.L. Kinsey, Annu. Rev. Phys. Chem. 28, 349 (1977).
101. [101] D.M. Friedrich and W.M. McClain, Annu. Rev. Phys. Chem. 31, 559 (1980).
102. [102] M.N.R. Ashfold and J.D. Howe, Annu. Rev. Phys. Chem. 45, 57 (1994).
103. [103] B. Brutschy, Chem. Rev. 100, 3891 (2000).
104. [104] R.N. Zare, Annu. Rev. Anal. Chem. 5, 1 (2012).
105. [105] Y. Matsuda, N. Mikami, and A. Fujii, Phys. Chem. Chem. Phys. 11, 1279 (2009).
106. [106] K. Mueller-Dethlefs, O. Dopfer, and T.G. Wright, Chem. Rev. (Washington, D. C.) 94, 1845 (1994).
107. [107] W.C. Wiley and I.H. McLaren, Rev. Sci. Instrum. 26, 1150 (1955).
108. [108] L.S. Rothman, I.E. Gordon, A. Barbe, D.C. Benner, P.F. Bernath, M. Birk, V. Boudon, L.R. Brown, A. Campargue, J.P. Champion, K. Chance, L.H. Coudert, V. Dana, V.M. Devi, S. Fally, J.M. Flaud, R.R. Gamache, A. Goldman, D. Jacquemart, I. Kleiner, N. Lacome, W.J. Lafferty, J.Y. Mandin, S.T. Massie, S.N. Mikhailenko, C.E. Miller, N. Moazzen-Ahmadi, O.V. Naumenko, A.V. Nikitin, J. Orphal, V.I. Perevalov, A. Perrin, A. Predoi-Cross, C.P. Rinsland, M. Rotger, M. Šimečková, M.A.H. Smith, K. Sung, S.A. Tashkun, J. Tennyson, R.A. Toth, A.C. Vandaele, and J. Vander Auwera, J. Quant. Spectrosc. Radiat. Transfer. 110, 533 (2009).
109. [109] L.S. Rothman, I.E. Gordon, Y. Babikov, A. Barbe, D. Chris Benner, P.F. Bernath, M. Birk, L. Bizzocchi, V. Boudon, L.R. Brown, A. Campargue, K. Chance, E.A. Cohen, L.H. Coudert, V.M. Devi, B.J. Drouin, A. Fayt, J.M. Flaud, R.R. Gamache, J.J. Harrison, J.M. Hartmann, C. Hill, J.T. Hodges, D. Jacquemart, A. Jolly, J. Lamouroux, R.J. Le Roy, G. Li, D.A. Long, O.M. Lyulin, C.J. Mackie, S.T. Massie, S. Mikhailenko, H.S.P. Müller, O.V. Naumenko, A.V. Nikitin, J. Orphal, V. Perevalov, A. Perrin, E.R. Polovtseva, C. Richard, M.A.H. Smith, E. Starikova, K. Sung, S. Tashkun, J. Tennyson, G.C. Toon, V.G. Tyuterev, and G. Wagner, J. Quant. Spectrosc. Radiat. Transfer. 130, 4 (2013).
110. [110] 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, V.M. 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. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, S. Ayala, S. 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, and J.A. Pople, Gaussian 09 (Gaussian, Inc., Wallingford, CT, 2005).
111. [111] S.F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
112. [112] T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
113. [113] H.S. Biswal, E. Gloaguen, Y. Loquais, B. Tardivel, and M. Mons, J. Phys. Chem. Lett. 3, 755 (2012).
114. [114] M. Alauddin, H.S. Biswal, E. Gloaguen, and M. Mons, Phys. Chem. Chem. Phys. 17, 2169 (2015).
115. [115] R.F.W. Bader, Chem. Rev. 91, 893 (1991).
116. [116] AIM 2000 Version 2.0 Büro für Innovative Software C. Streibel Biegler-König Fröbelstrasse 68 33604 Bielefeld Germany.
117. [117] A.E. Reed, L.A. Curtiss, and F. Weinhold, Chem. Rev. 88, 899 (1988).
118. [118] F. Weinhold and C.R. Landis, Chem. Educ. Res. Pract. 2, 91 (2001).
119. [119] F. Weinhold and C.R. Landis, Valency and Bonding (Cambridge University Press, New York, 2005).
120. [120] E.D. Glendening, J.K. Badenhoop, A.E. Reed, J.E. Carpenter, J.A. Bohmann, C.M. Morales, and F. Weinhold, NBO 5.0 (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2001).
121. [121] P.G. Sennikov, J. Phys. Chem. 98, 4973 (1994).
122. [122] G. de Oliveira and C.E. Dykstra, Chem. Phys. Lett. 243, 158 (1995).
123. [123] H. Umeyama and K. Morokuma, J. Am. Chem. Soc. 99, 1316 (1977).
124. [124] E.D. Glendening, J. Phys. Chem. A 109, 11936 (2005).
125. [125] R.Z. Khaliullin, E.A. Cobar, R.C. Lochan, A.T. Bell, and M. Head-Gordon, J. Phys. Chem. A 111, 8753 (2007).
126. [126] M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S.J. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
127. [127] R.D. Amos, Chem. Phys. 104, 145 (1986).
128. [128] G.T. Fraser, Int. Rev. Phys. Chem. 10, 189 (1991).
129. [129] E. Arunan, T. Emilsson, H.S. Gutowsky, G.T. Fraser, G. de Oliveira, and C.E. Dykstra, J. Chem. Phys. 117, 9766 (2002).
130. [130] M. Goswami and E. Arunan, J. Mol. Spectrosc. 268, 147 (2011).
131. [131] M. Goswami, P.K. Mandal, D.J. Ramdass, and E. Arunan, Chem. Phys. Lett. 393, 22 (2004).
132. [132] M. Goswami, J.L. Neill, M. Muckle, B.H. Pate, and E. Arunan, J. Chem. Phys. 139, 104303 (2013).
133. [133] H.S. Gutowsky, T. Emilsson, and E. Arunan, J. Chem. Phys. 106, 5309 (1997).
134. [134] E. Arunan, T. Emilsson, H.S. Gutowsky, and C.E. Dykstra, J. Chem. Phys. 114, 1242 (2001).
135. [135] P.K. Mandal, D.J. Ramdass, and E. Arunan, Phys. Chem. Chem. Phys. 7, 2740 (2005).
136. [136] A. Bhattacherjee, Y. Matsuda, A. Fujii, and S. Wategaonkar, Chem. Phys. Chem. 14, 905 (2013).
137. [137] J.R. Gillis and T.H. Edwards, J. Mol. Spectrosc. 85, 55 (1981).
138. [138] L. Lechuga-Fossat, J.M. Flaud, C. Camy-Peyret, and J.W.C. Johns, Can. J. Phys. 62, 1889 (1984).
139. [139] L.R. Brown, J.A. Crisp, D. Crisp, O.V. Naumenko, M.A. Smirnov, L.N. Sinitsa, and A. Perrin, J. Mol. Spectrosc. 188, 148 (1998).
140. [140] W.S. Benedict, N. Gailar, and E.K. Plyler, J. Chem. Phys. 24, 1139 (1956).
141. [141] E.L. Woodbridge, T.L. Tso, M.P. McGrath, W.J. Hehre, and E.K.C. Lee, J. Chem. Phys. 85, 6991 (1986).
142. [142] E. Isoniemi, M. Pettersson, L. Khriachtchev, J. Lundell, and M. Räsänen, J. Phys. Chem. A 103, 679 (1999).
143. [143] K. Koga, A. Takami, and S. Koda, Chem. Phys. Lett. 293, 180 (1998).
144. [144] B. v. Hensbergen, R. Block, and L. Jansen, J. Chem. Phys. 76, 3161 (1982).
145. [145] H. Tsujii, K. Takizawa, and S. Koda, Chem. Phys. 285, 319 (2002).
146. [146] L. Khriachtchev, M. Pettersson, E. Isoniemi, and M. Rasanen, J. Chem. Phys. 108, 5747 (1998).
147. [147] J. Pacansky and V. Calder, J. Chem. Phys. 53, 4519 (1970).
148. [148] A.J. Barnes and J.D.R. Howells, J. Chem. Soc., Faraday Trans. 68, 729 (1972).
149. [149] F. Huisken, M. Kaloudis, and A. Kulcke, J. Chem. Phys. 104, 17 (1996).
150. [150] A.J. Tursi and E.R. Nixon, J. Chem. Phys. 52, 1521 (1970).
151. [151] F.J. Lovas, R.D. Suenram, and L.H. Coudert, in 43rd Int, (Symp. on Molecular Spectros-copy, Columbus, GA, 1988).
152. [152] B.E. Rocher-Casterline, L.C. Ch’ng, A.K. Mollner, and H. Reisler, J. Chem. Phys. 134, 211101/1 (2011).
153. [153] L.-H. Xu, X. Wang, T.J. Cronin, D.S. Perry, G.T. Fraser, and A.S. Pine, J. Mol. Spectrosc. 185, 158 (1997).
154. [154] X. Wang and D.S. Perry, J. Chem. Phys. 109, 10795 (1998).
155. [155] H.-L. Han, C. Camacho, H.A. Witek, and Y.-P. Lee, J. Chem. Phys. 134, 144309 (2011).
156. [156] R.C. Kerns and L.C. Allen, J. Am. Chem. Soc. 100, 6587 (1978).
157. [157] G. de Oliveira and C. E. Dykstra, J. Mol. Struct.: THEOCHEM 362, 275 (1996).
158. [158] J.E. Del Bene, J. Phys. Chem. 92, 2874 (1988).
159. [159] A. Bhattacherjee, Y. Matsuda, A. Fujii, and S. Wategaonkar, J. Phys. Chem. A. 119, 1117 (2015).
160. [160] C. Jouvet, C. Lardeux-Dedonder, M. Richard-Viard, D. Solgadi, and A. Tramer, J. Phys. Chem. 94, 5041 (1990).
161. [161] A. Iwasaki, A. Fujii, T. Watanabe, T. Ebata, and N. Mikami, J. Phys. Chem. 100, 16053 (1996).
162. [162] N. Biswas, S. Wategaonkar, T. Watanabe, T. Ebata, and N. Mikami, Chem. Phys. Lett. 394, 61 (2004).
163. [163] T. Steiner and G. Koellner, J. Mol. Biol. 305, 535 (2001).
164. [164] M. Iwaoka, S. Takemoto, M. Okada, and S. Tomoda, Bull. Chem. Soc. Jpn. 75, 1611 (2002).
165. [165] A.L. Ringer, A. Senenko, and C.D. Sherrill, Protein Sci. 16, 2216 (2007).
166. [166] S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe, J. Am. Chem. Soc. 122, 3746 (2000).
167. [167] S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe, J. Am. Chem. Soc. 122, 11450 (2000).
168. [168] E.A. Meyer, R.K. Castellano, and F. Diederich, Angew. Chem. Int. Ed. 42, 1210 (2003).
169. [169] S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and A. Fujii, J. Phys. Chem. A 110, 10163 (2006).
170. [170] L.M. Salonen, M. Ellermann, and F. Diederich, Angew. Chem. Int. Ed. 50, 4808 (2011).
171. [171] H.S. Biswal and S. Wategaonkar, J. Phys. Chem. A 113, 12774 (2009).
172. [172] J. Hager and S.C. Wallace, J. Phys. Chem. 87, 2121 (1983).
173. [173] M. Saggu, N.M. Levinson, and S.G. Boxer, J. Am. Chem. Soc. 133, 17414 (2011).
174. [174] M. Saggu, N.M. Levinson, and S.G. Boxer, J. Am. Chem. Soc. 134, 18986 (2012).
175. [175] A.D. Buckingham and P.W. Fowler, Can. J. Chem. 63, 2018 (1985).
176. [176] K.S. Kim, P. Tarakeshwar, and J.Y. Lee, Chem. Rev. 100, 4145 (2000).
177. [177] S. Li, H. Kurtz, P. Korambath, and Y.S. Li, J. Mol. Struct. 550-551, 235 (2000).
178. [178] G. Maes and M. Graindourze, J. Mol. Spectrosc. 113, 410 (1985).
179. [179] M. Graindourze and G. Maes, J. Mol. Spectrosc. 114, 97 (1985).
180. [180] G. Maes and M. Graindourze, J. Mol. Spectrosc. 114, 280 (1985).
181. [181] L. Andrews, R.T. Arlinghaus, and R.D. Hunt, Inorg. Chem. 25, 3205 (1986).
182. [182] A.J. Barnes and M.P. Wright, J. Mol. Struct.: Theochem 135, 21 (1986).
183. [183] M.L.H. Jeng and B.S. Ault, J. Phys. Chem. 94, 1323 (1990).
184. [184] M.L.H. Jeng and B.S. Ault, J. Phys. Chem. 94, 4851 (1990).
185. [185] S. Li and Y.S. Li, J. Mol. Struct. 248, 79 (1991).
186. [186] D.L. Howard and H.G. Kjaergaard, Phys. Chem. Chem. Phys. 10, 4113 (2008).
187. [187] H.S. Biswal, S. Chakraborty, and S. Wategaonkar, J. Chem. Phys. 129, 184311 (2008).
188. [188] H.S. Biswal, P.R. Shirhatti, and S. Wategaonkar, J. Phys. Chem. A 113, 5633 (2009).
189. [189] H.S. Biswal and S. Wategaonkar, J. Phys. Chem. A 113, 12763 (2009).
190. [190] H.S. Biswal, P.R. Shirhatti, and S. Wategaonkar, J. Phys. Chem. A 114, 6944 (2010).
191. [191] H.S. Biswal and S. Wategaonkar, J. Phys. Chem. A 114, 5947 (2010).
192. [192] H.S. Biswal and S. Wategaonkar, J. Chem. Phys. 135, 134306 (2011).
193. [193] T. Ebata, N. Mizuochi, T. Watanabe, and N. Mikami, J. Phys. Chem. 100, 546 (1996).
194. [194] P. Hobza and J. Šponer, Chem. Rev. 99, 3247 (1999).
195. [195] I.L. Shamovsky, R.J. Riopelle, and G.M. Ross, J. Phys. Chem. A 105, 1061 (2001).
196. [196] S. Bayar, S. Saglam, and H.F. Ustundag, J. Mol. Struct.: THEOCHEM 726, 225 (2005).
197. [197] R.B. Zhang, K.R.F. Somers, E.S. Kryachko, M.T. Nguyen, T.S. Zeegers-Huyskens, and A. Ceulemans, J. Phys. Chem. A 109, 8028 (2005).
198. [198] Y. Zhao and D.G. Truhlar, J. Chem. Theory Comput. 1, 415 (2005).
199. [199] E.A. Cabaleiro-Lago, J. Rodriguez-Otero, and A. Peña-Gallego, J. Phys. Chem. A 112, 6344 (2008).
200. [200] E.M. Cabaleiro-Lago, J. Rodriguez-Otero, and A. Peña-Gallego, J. Chem. Phys. 129, 084305 (2008).
201. [201] R.F.W. Bader and T.T. Nguyen-Dang, Adv. Quantum Chem. 14, 63 (1981).
202. [202] U. Koch and P.L.A. Popelier, J. Phys. Chem. 99, 9747 (1995).
203. [203] K. Kitaura and K. Morokuma, Int. J. Quantum Chem. 10, 325 (1976).
204. [204] W.J. Stevens and W.H. Fink, Chem. Phys. Lett. 139, 15 (1987).
205. [205] P. Gilli and G. Gilli, J. Mol. Struct. 972, 2 (2010).
206. [206] S. Bhattacharyya, A. Bhattacherjee, P.R. Shirhatti, and S. Wategaonkar, J. Phys. Chem. A 117, 8238 (2013).
207. [207] B. Zhang, C. Li, H. Su, J.L. Lin, and W.B. Tzeng, Chem. Phys. Lett. 390, 65 (2004).
208. [208] E. Fujimaki, A. Fujii, T. Ebata, and N. Mikami, J. Chem. Phys. 110, 4238 (1999).
209. [209] P. Zielke and M.A. Suhm, Phys. Chem. Chem. Phys. 9, 4528 (2007).
210. [210] P. Valiron and I. Mayer, Chem. Phys. Lett. 275, 46 (1997).
211. [211] P. Salvador and M.M. Szcześniak, J. Chem. Phys. 118, 537 (2003).
212. [212] P.R. Shirhatti, D.K. Maity, and S. Wategaonkar, J. Phys. Chem. A 117, 2307 (2013).
213. [213] A. Courty, M. Mons, I. Dimicoli, F. Piuzzi, V. Brenner, and P. Millié, J. Phys. Chem. A 102, 4890 (1998).
214. [214] S. Bhattacharyya and S. Wategaonkar, J. Phys. Chem. A 118, 9386 (2014).
215. [215] C. Lakshminarayan, J.M. Smith, and J.L. Knee, Chem. Phys. Lett. 182, 656 (1991).
216. [216] T. Bürgi, T Droz, and S. Leutwyler, Chem. Phys. Lett. 246, 291 (1995).
217. [217] J.E. Braun and H.J. Neusser, J. Phys. Chem. A 107, 10667 (2003).
218. [218] M. Zierhut, S. Dümmler, W. Roth, and I. Fischer, Chem. Phys. Lett. 381, 346 (2003).
219. [219] M. Mons, I. Dimicoli, B. Tardivel, F. Piuzzi, E.G. Robertson, and J.P Simons, J. Phys. Chem. A 105, 969 (2001).
220. [220] C.E.H. Dessent and K. Müller-Dethlefs, Chem. Rev. 100, 3999 (2000).
221. [221] O. Dopfer, G. Reiser, R. Lindner, and K. Müller-Dethlefs, Ber. Bunsen-Ges. Phys. Chem. 96, 1259 (1992).
222. [222] O. Dopfer, G. Lembach, T.G. Wright, and K. Müller-Dethlefs, J. Chem. Phys. 98, 1933 (1993).
223. [223] O. Dopfer, T.G. Wright, and K. Müller-Dethlefs, J. Electron Spectrosc. Relat. Phenom. 68, 247 (1994).
224. [224] R.T. Birge and H. Sponer, Phys. Rev. 28, 259 (1926).
225. [225] A.G. Gaydon, Proc. Phys. Soc., London 58, 525 (1946).
226. [226] J. Braun, H.J. Neusser, and P. Hobza, J. Phys. Chem. A 107, 3918 (2003).
227. [227] R.M. Ballew, J. Sabelko, and M. Gruebele, Proc. Nat. Acad. Sci. U.S.A. 93, 5759 (1996).
228. [228] C. Desfrançois, S. Carles, and J.P. Schermann, Chem. Rev. 100, 3943 (2000).
229. [229] H.S. Biswal, E. Gloaguen, M. Mons, S. Bhattacharyya, P.R. Shirhatti, and S. Wategaonkar, J. Phys. Chem. A 115, 9485 (2011).
230. [230] J.E. Braun, T. Mehnert, and H.J. Neusser, Int. J. Mass spectrom. 203, 1 (2000).
231. [231] J.E. Braun, T.L. Grebner, and H.J. Neusser, J. Phys. Chem. A 102, 3273 (1998).
232. [232] S.-I. Morita, A. Fujii, N. Mikami, and S. Tsuzuki, J. Phys. Chem. A 110, 10583 (2006).
233. [233] K. Shibasaki, A. Fujii, N. Mikami, and S. Tsuzuki, J. Phys. Chem. A 110, 4397 (2006).
234. [234] M. Albertí, A. Aguilar, F. Huarte-Larrañaga, J.M. Lucas, and F. Pirani, J. Phys. Chem. A 118, 1651 (2014).
235. [235] N. Ueyama, N. Nishikawa, Y. Yamada, T. Okamura, and A. Nakamura, J. Am. Chem. Soc. 118, 12826 (1996).
236. [236] N. Suzuki, T. Higuchi, Y. Urano, K. Kikuchi, H. Uekusa, Y. Ohashi, T. Uchida, T. Kitagawa, and T. Nagano, J. Am. Chem. Soc. 121, 11571 (1999).
237. [237] S.-G. Liu, Y.-Z. Li, J.-L. Zuo, and X.-Z. You, Acta Crystallogr., Sect. E: Struct. Rep. Online. 60, o1527 (2004).
238. [238] P. Du, X.K. Jiang, and Z.-T. Li, Tetrahedron Lett. 50, 320 (2009).
239. [239] J.K. Khedkar, M.M. Deshmukh, S.R. Gadre, and S.P. Gejji, J. Phys. Chem. A 116, 3739 (2012).
240. [240] K. Kitaura, E. Ikeo, T. Asada, T. Nakano, and M. Uebayasi, Chem. Phys. Lett. 313, 701 (1999).