Ab initio investigation of benzene clusters: Molecular tailoring approach

Journal of Chemical Physics

Volumn 133, Issue 16, 2010, Pages

  Mahadevi, A Subha ^a   Rahalkar, Anuja P ^b   Gadre, Shridhar R ^b,c   Sastry, G Narahari ^a  

^a INDIAN INSTITUTE OF CHEMICAL TECHNOLOGY   (India)

^b UNIVERSITY OF PUNE   (India)

^c INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO INVESTIGATION; CLUSTER FORMATIONS; GROWTH PATTERNS; HEXAMERS; LINEAR SCALING METHOD; LOSS OF ACCURACY; MANY-BODY INTERACTIONS; MOLECULAR ELECTROSTATIC POTENTIALS; MOLECULAR TAILORING; RELATIVE STRENGTH; STANDARD METHOD; TETRAMERS;

ENERGY MANAGEMENT;

BENZENE;

EID: 78149370839     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3494536     Document Type: Article

References (65)

1. S. K. Burley and G. A. Petsko, Science SCIEAS 0036-8075 229, 23 (1985). 10.1126/science.3892686
2. E. A. Meyer, R. K. Castellano, and F. Diederich, Angew. Chem., Int. Ed. Engl. ACIEAY 0570-0833 42, 1210 (2003). 10.1002/anie.200390319 (Pubitemid 36410287)
3. L. Brunsveld, B. J. B. Folmer, E. W. Meijer, and R. P. Sijbesma, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 101, 4071 (2001). 10.1021/cr990125q (Pubitemid 35373053)
4. I. L. Bradeanu, R. Flesch, N. Kosugi, A. A. Pavlychev, and E. Rühl, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 8, 1906 (2006). 10.1039/b517199g
5. G. B. McGaughey, M. Gagne, and A. K. Rappe, J. Biol. Chem. JBCHA3 0021-9258 273, 15458 (1998). 10.1074/jbc.273.25.15458 (Pubitemid 28298153)
6. B. S. Frank, D. Vardar, D. A. Buckley, and C. J. McKnight, Protein Sci. PRCIEI 0961-8368 11, 680 (2002). 10.1110/ps.22202 (Pubitemid 34171271)
7. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe, J. Am. Chem. Soc. JACSAT 0002-7863 124, 104 (2002). 10.1021/ja0105212 (Pubitemid 34037555)
8. M. O. Sinnokrot and C. D. Sherrill, J. Phys. Chem. A JPCAFH 1089-5639 110, 10656 (2006). 10.1021/jp0610416 (Pubitemid 44547206)
9. A. S. Reddy, D. Vijay, G. M. Sastry, and G. N. Sastry, J. Phys. Chem. B JPCBFK 1089-5647 110, 2479 (2006). 10.1021/jp060018h (Pubitemid 43342837)
10. M. Nishio, M. Hirota, and Y. Umezawa, The CH/π Interaction (Wiley-VCH, New York, 1998).
11. S. Tsuzuki, K. Honda, T. Uchimaru, M. Mikami, and K. Tanabe, J. Am. Chem. Soc. JACSAT 0002-7863 122, 3746 (2000). 10.1021/ja993972j (Pubitemid 30233446)
12. T. P. Tauer and C. D. Sherrill, J. Phys. Chem. A JPCAFH 1089-5639 109, 10475 (2005). 10.1021/jp0553479 (Pubitemid 41784850)
13. C. Gonzalez and E. C. Lim, J. Phys. Chem. A JPCAFH 1089-5639 105, 1904 (2001). 10.1021/jp0015776 (Pubitemid 32259483)
14. C. Gonzalez, T. C. Allison, and E. C. Lim, J. Phys. Chem. A JPCAFH 1089-5639 105, 10583 (2001). 10.1021/jp012341k
15. X. Ye, Z. Li, W. Wang, K. Fan, W. Xu, and Z. Hua, Chem. Phys. Lett. CHPLBC 0009-2614 397, 56 (2004). 10.1016/j.cplett.2004.07.115
16. W. J. Pullan, J. Chem. Inf. Comput. Sci. JCISD8 0095-2338 37, 1189 (1997). 10.1021/ci970283n
17. H. Takeuchi, J. Chem. Inf. Model. ZZZZZZ 1549-9596 47, 104 (2007). 10.1021/ci600336p (Pubitemid 46225565)
18. O. Engkvist, P. Hobza, H. L. Selzle, and E. W. Schlag, J. Chem. Phys. JCPSA6 0021-9606 110, 5758 (1999). 10.1063/1.478474
19. T. Iimori and Y. Ohshima, J. Chem. Phys. JCPSA6 0021-9606 117, 3656 (2002) 10.1063/1.1494976; T. Iimori, Y. Aoki, and Y. Ohshima, J. Chem. Phys. JCPSA6 0021-9606 117, 3675 (2002). 10.1063/1.1494977
20. E. R. Johnson, R. A. Wolkow, and G. A. DiLabio, Chem. Phys. Lett. CHPLBC 0009-2614 394, 334 (2004). 10.1016/j.cplett.2004.07.029
21. S. K. Min, E. C. Lee, H. M. Lee, D. Y. Kim, D. Kim, and K. S. Kim, J. Comput. Chem. JCCHDD 0192-8651 29, 1208 (2008). 10.1002/jcc.20880 (Pubitemid 351594467)
22. P. Hobza, H. L. Selzle, and E. W. Schlag, J. Phys. Chem. JPCHAX 0022-3654 100, 18790 (1996). 10.1021/jp961239y
23. S. Tsuzuki, T. Uchimaru, K. Matsumara, M. Mikami, and K. Tanabe, Chem. Phys. Lett. CHPLBC 0009-2614 319, 547 (2000). 10.1016/S0009-2614(00)00170-6
24. M. O. Sinnokrot and C. D. Sherrill, J. Phys. Chem. A JPCAFH 1089-5639 108, 10200 (2004). 10.1021/jp0469517
25. S. Grimme, J. Chem. Phys. JCPSA6 0021-9606 118, 9095 (2003). 10.1063/1.1569242
26. M. Gerenkamp and S. Grimme, Chem. Phys. Lett. CHPLBC 0009-2614 392, 229 (2004). 10.1016/j.cplett.2004.05.063
27. R. A. Bachorz, F. A. Bischoff, S. Höfener, W. Klopper, P. Ottiger, R. Leist, J. A. Frey, and S. Leutwyler, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10, 2758 (2008). 10.1039/b718494h
28. S. Grimme, J. Comput. Chem. JCCHDD 0192-8651 27, 1787 (2006). 10.1002/jcc.20495 (Pubitemid 44672561)
29. E. Goll, T. Leininger, F. R. Manby, A. Mitrushchenkov, H. Werner, and H. Stoll, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10, 3353 (2008). 10.1039/b804672g
30. K. Wolinski and P. Pulay, J. Chem. Phys. JCPSA6 0021-9606 118, 9497 (2003). 10.1063/1.1562606
31. D. Vijay, H. Sakurai, and G. N. Sastry, " The impact of basis set superposition error on the structure of π -π dimers.," Int. J. Quantum Chem., DOI:10.1002/qua.22486.
32. D. Vijay, H. Zipse, and G. N. Sastry, J. Phys. Chem. B JPCBFK 1089-5647 112, 8863 (2008). 10.1021/jp804219e
33. D. Vijay and G. N. Sastry, Chem. Phys. Lett. CHPLBC 0009-2614 485, 235 (2010). 10.1016/j.cplett.2009.12.012
34. S. R. Gadre, R. N. Shirsat, and A. C. Limaye, J. Phys. Chem. JPCHAX 0022-3654 98, 9165 (1994). 10.1021/j100088a013
35. K. Babu and S. R. Gadre, J. Comput. Chem. JCCHDD 0192-8651 24, 484 (2003). 10.1002/jcc.10206
36. V. Ganesh, R. K. Dongare, P. Balanarayan, and S. R. Gadre, J. Chem. Phys. JCPSA6 0021-9606 125, 104109 (2006). 10.1063/1.2339019 (Pubitemid 44396489)
37. S. R. Gadre, A. P. Rahalkar, and V. Ganesh, Indian Association of Nuclear Chemists and Allied Scientists (IANCAS) Bulletin 4, 267 (2006).
38. M. Elango, V. Subramanian, A. P. Rahalkar, S. R. Gadre, and N. Sathyamurthy, J. Phys. Chem. A JPCAFH 1089-5639 112, 7699 (2008). 10.1021/jp802723e
39. A. P. Rahalkar, V. Ganesh, and S. R. Gadre, J. Chem. Phys. JCPSA6 0021-9606 129, 234101 (2008). 10.1063/1.2978387
40. A. P. Rahalkar, M. Katouda, S. R. Gadre, and S. Nagase, J. Comput. Chem. JCCHDD 0192-8651 31, 2405 (2010).
41. S. D. Yeole and S. R. Gadre, J. Chem. Phys. JCPSA6 0021-9606 132, 094102 (2010). 10.1063/1.3324702
42. The gamess package, 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. JCCHDD 0192-8651 14, 1347 (1993). 10.1002/jcc.540141112
43. The package meta studio, V. Ganesh, J. Comput. Chem. JCCHDD 0192-8651 30, 661 (2009) (The package is available at http://code.google.com/p/metastudio/). 10.1002/jcc.21088
44. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision D.01, Gaussian, Inc., Wallingford CT, 2004.
45. K. V. J. Jose and S. R. Gadre, J. Chem. Phys. JCPSA6 0021-9606 129, 164314 (2008). 10.1063/1.2993169
46. K. V. J. Jose and S. R. Gadre, Int. J. Quantum Chem. IJQCB2 0020-7608 109, 2238 (2009). 10.1002/qua.22110
47. S. F. Boys and R. Bernardi, Mol. Phys. MOPHAM 0026-8976 19, 553 (1970). 10.1080/00268977000101561
48. S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 104, 8821 (1996). 10.1063/1.471605
49. A. D. Kulkarni, V. Ganesh, and S. R. Gadre, J. Chem. Phys. JCPSA6 0021-9606 121, 5043 (2004). 10.1063/1.1780156
50. S. R. Gadre and R. N. Shirsat, Electrostatics of Atoms and Molecules (Universities, Hyderabad, 2000).
51. R. N. Shirsat, S. V. Bapat, and S. R. Gadre, Chem. Phys. Lett. CHPLBC 0009-2614 200, 373 (1992). 10.1016/0009-2614(92)87006-B
52. P. Balanarayan and S. R. Gadre, J. Chem. Phys. JCPSA6 0021-9606 119, 5037 (2003). 10.1063/1.1597652
53. D. Roy, P. Balanarayan, and S. R. Gadre, J. Chem. Phys. JCPSA6 0021-9606 129, 174103 (2008). 10.1063/1.2999558
54. S. R. Gadre, S. A. Kulkarni, C. H. Suresh, and I. H. Shrivastava, Chem. Phys. Lett. CHPLBC 0009-2614 239, 273 (1995). 10.1016/0009-2614(95)00473-H
55. A. D. Buckingham and P. W. Fowler, J. Chem. Phys. JCPSA6 0021-9606 79, 6426 (1983) 10.1063/1.445721; A. D. Buckingham and P. W. Fowler, Can. J. Chem. CJCHAG 0008-4042 63, 2018 (1985). 10.1139/v85-334
56. R. K. Pathak and S. R. Gadre, J. Chem. Phys. JCPSA6 0021-9606 93, 1770 (1990) 10.1063/1.459703; S. R. Gadre and R. K. Pathak, Proc.-Indian Acad. Sci., Chem. Sci. PIAADM 0253-4134 102, 189 (1992); F. J. Luque, M. Orozco, P. K. Bhadane, and S. R. Gadre, J. Phys. Chem. JPCHAX 0022-3654 97, 9380 (1993) 10.1021/j100139a021; S. R. Gadre and P. K. Bhadane, J. Chem. Phys. JCPSA6 0021-9606 107, 5625 (1997). 10.1063/1.475150
57. S. R. Gadre and S. S. Pundlik, J. Phys. Chem. B JPCBFK 1089-5647 101, 3298 (1997). 10.1021/jp9640641
58. S. S. Pundlik and S. R. Gadre, J. Phys. Chem. B JPCBFK 1089-5647 101, 9657 (1997). 10.1021/jp972491o
59. S. R. Gadre and S. S. Pingale, Curr. Sci. CUSCAM 0011-3891 75, 1162 (1998); S. S. Pingale, S. R. Gadre, and L. J. Bartolotti, J. Phys. Chem. A JPCAFH 1089-5639 102, 9987 (1998). 10.1021/jp982444b
60. S. L. Cockroft, C. A. Hunter, K. R. Lawson, J. Perkins, and C. J. Urch, J. Am. Chem. Soc. JACSAT 0002-7863 127, 8594 (2005). 10.1021/ja050880n (Pubitemid 40868233)
61. T. Shirman, J. F. Lamere, L. J. W. Shimon, T. Gupta, J. M. L. Martin, and M. E. van der Boom, Cryst. Growth Des. CGDEFU 1528-7483 8, 3066 (2008). 10.1021/cg800208w
62. Y. M. Zhu, T. F. Miao, Y. Y. Yang, D. Y. Zhuang, K. C. Zheng, and W. T. Wong, J. Mol. Struct. JMOSB4 0022-2860 975, 274 (2010). 10.1016/j.molstruc.2010. 04.035
63. See supplementary material at http://dx.doi.org/10.1063/1.3494536 E-JCPSA6-133-039037 for all the optimized geometries, total energies, BSSE correction, cooperativity, and the list of missing two- and three-body terms in trimeric and tetrameric fragmentations.
64. A. J. Misquitta and A. J. Stone, J. Chem. Theory Comput. JCTCCE 1549-9618 4, 7 (2008). 10.1021/ct700104t
65. K. S. Kim, P. Tarakeshwar, and J. Y. Lee, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 100, 4145 (2000). 10.1021/cr990051i (Pubitemid 32067770)