Special Issue of 2nd Asian Pacific Conference on Theoretical and Computational Chemistry, Bangkok, Thailand (2005)No Access

UNDERSTANDING OF MOLECULAR FUNCTIONS: COMPUTATIONAL APPROACHES

CHANDAN KUMAR MONDAL

Department of Chemistry, Sungkyunkwan University, 300 Cheoncheon-Dong, Jangan-gu, Suwon 440-746, South Korea

Physical Chemistry Section, Department of Chemistry, Jadavpur University, Jadavpur, Kolkata 700-032, W.B., India

Search for more papers by this author

and

JIN YONG LEE

Department of Chemistry, Sungkyunkwan University, 300 Cheoncheon-Dong, Jangan-gu, Suwon 440-746, South Korea

Physical Chemistry Section, Department of Chemistry, Jadavpur University, Jadavpur, Kolkata 700-032, W.B., India

Search for more papers by this author

https://doi.org/10.1142/S0219633606002660Cited by:4 (Source: Crossref)

Abstract

Accurate quantum computational chemistry has evolved dramatically. The size of molecular systems, which can be studied accurately using molecular theory, is increasing very rapidly. Theoretical chemistry has opened up a world of new possibilities. It can treat real systems with predictable accuracy. Computational chemistry is becoming an integral part of theoretical and experimental research in chemical science. In this paper, we will review our recent developments in the theoretical and computational study on some very interesting subjects such as fluorescent fluoride sensor, "on–off" molecular switch, electron transport through π-stacking, and molecular electronic device on the basis of the molecular functional levels. We provide a brief introduction about the importance of all these systems in the present scenario of scientific activity and the numerical results and discussion in the light of experimentally found results. We have enjoyed good progress in each of the above areas. We are very excited about our discoveries in each field and would like to share this enthusiasm with readers.

This work had been initiated in Chonnam National University before the authors moved to Sungkyunkwan University.

Keywords:

References

(a) Atwood J. L., Davies J. E. D., MacNicol D. D., Vögtle F., Lehn J.-M., (eds.), Comprehensive Supramolecular Chemistry Vols. 1–11, Elsevier Amsterdam 1996; (b) Niikura K., Metzger A., Anslyn E. V., J Am Chem Soc 120:8533 1998; (c) Bission A. P., Lynch V. M., Mohahan M.-K. C., Anslyn E. V., Angew. Chem. Int. Ed. 36:2340 1997; (d) Gutsche C. D., Nam K. C., J. Am. Chem. Soc. 110:6153 1988 . Google Scholar
(a) Stack T. D. P., Hou Z., Raymond K. N., J. Am. Chem. Soc. 115:6466 1993; (b) Hong B. H., Bae S. C., Lee C.-W., Jeong S., Kim K. S., Science 294:348 2001; (c) De Wall S. L., Barbour L. J., Gokel G. W., J. Am. Chem. Soc. 121:8405 1999 . Google Scholar
(a) de Silva A. P., Gunaratne H. Q. N., Gunnlaugsson T., Huxley A. J. M., McCoy C. P., Rademacher J. T., Rice T. E., Chem. Rev. 97:1515 1997; (b) Valeur B., Leray I., Coord Chem. Rev. 205:3 2000; (c) Fabbrizzi L., Poggi A., Chem. Soc. Rev. 24:197 1995 . Google Scholar
(a) Desvergne J.-P. Czarnik A. W., (eds.), Chemosensors of Ion and Molecule Recognition NATO ASI Ser, Kluwer Academic Dordrecht p. 492 1997; (b) Atwood J. L. Hamada F. Robinson K. D. Orr G. W. Vincent R. L. Nature 349:683 1991 . Google Scholar
K. S. Kim, P. Tarakeshwar and J. Y. Lee, Chem. Rev. 100, 4145 (2000). Crossref, Web of Science, Google Scholar
E. J. Choet al., J. Am. Chem. Soc. 125, 12376 (2003). Crossref, Web of Science, Google Scholar
S. K. Kimet al., J. Am. Chem. Soc. 126, 16499 (2004). Crossref, Web of Science, Google Scholar
W. S. Kimet al., J. Phys. Chem. B 109, 2686 (2005). Crossref, Web of Science, Google Scholar
Y. C. Choiet al., J. Chem. Phys. 122, 094706 (2005). Crossref, Web of Science, Google Scholar
Frisch MJ, et al., Gaussian 98, Revision A6, Gaussian Inc., Pittsburgh, PA, 1999 . Google Scholar
(a) Jansen H. B., Ros P., Chem. Phys. Lett. 3:140, 1969; (b) Boys S. F., Bernardi F., Mol. Phys. 19:553, 1970 . Google Scholar
(a) Wolinski K., Hilton J. F., Pulay P., J. Am. Chem. Soc. 112:8251, 1990; (b) Dodds J. L., McWeeny R., Sadlej A. J., Mol. Phys. 41:1419, 1980; (c) McWeeny R., Phys. Rev. 126:1028, 1962; (d) Ditchfield R., Mol. Phys. 27:789, 1974 . Google Scholar
Frish A., Frish M. J., Gaussian 98 User's Reference, Gaussian Inc., Pittsburgh, PA, 1998 . Google Scholar
(a) Mukamel S., Wang H. X., Phys. Rev. Lett. 69:65, 1992; (b) Mukamel S., Takahashi A., Wang H. X., Chen G., Science 266:250, 1994; (c) Takahashi A., Mukamel S., J. Chem. Phys. 100:2366, 1994 . Google Scholar
S. Mukamelet al., Science 277, 781 (1997). Crossref, Web of Science, Google Scholar
(a) Tretiak S., Chernyak V., Mukamel S., J. Phys. Chem. B 102:3310, 1998; (b) Tretiak S., Middleton C., Chernyak V., Mukamel S., J. Phys. Chem. B 104:4519, 2000; (c) Tretiak S., Chernyak V., Mukamel S., J. Am. Chem. Soc. 119:11408, 1997 . Google Scholar
(a) Tretiak S., Middleton C., Chernyak V., Mukamel S., J. Phys. Chem. B 104:9540 2000; (b) Tretiak S., Saxena A., Martin R. L., Bishop A. R., J. Phys. Chem. B 104:7029 2000; (c) Tretiak S., Chernyak V., Mukamel S., Chem. Phys. Lett. 259:55 1996 . Google Scholar
(a) Toury T., Zyss J., Chernyak V., Mukamel S., J. Phys. Chem. B 105:5692 2001; (b) Chernyak V., Schultz M. F., Mukamel S., Tretiak S., Tsiper E. V., J. Chem. Phys. 113:36 2000 . Google Scholar
(a) Bazan G. C., Oldham W. J. Jr, Lachicotte R. J., Tretiak S., Chernyak V., Mukamel S., J. Am. Chem. Soc. 120:9188 1998; (b) Zyss J., Ledoux I., Volkov S., Chernyak V., Mukamel S., Bartholomew G. P., Bazan G. C., J. Am. Chem. Soc. 122:11956 2000; (c) Tertiak S., Chernyak V., Mukamel S., Int. J. Quant. Chem. 70:711 1998 . Google Scholar
(a) Pople J. A., Segal G. A., J. Chem. Phys. 43:S136 1965; (b) Pople J. A., Beveridge D. L., Dobosh P., J. Chem. Phys. 47:2026 1967 . Google Scholar
(a) Ridley J., Zerner M. C., Theor. Chim. Acta. 32:111 1973; (b) Zerner M. C., Loew G. H., Kirchner R. F., Mueller-Westerhoff U. T., J. Am. Chem. Soc. 102:589 1980; (c) Bacon A. D., Zerner M. C., Theor. Chim. Acta. 53:21 1979 . Google Scholar
P. A. Dirac, Proc. Camb. Phil. Soc. 26, 376 (1930). Crossref, Google Scholar
S. Tretiak and S. Mukamel, Chem. Rev. 102, 3171 (2002). Crossref, Web of Science, Google Scholar
S. J. Lee, H. Y. Chung and K. S. Kim, Bull Kor. Chem. Soc. 25, 1061 (2004). Web of Science, Google Scholar
(a) Yun S., Ihm H., Kim H. G., Lee C.-W., Indrajit B., Oh K. S., Gong Y. J., Lee J. W., Yoon J., Lee H. C., Kim K. S., J. Org. Chem. 68:2467 2003; (b) Beer P. D., Gale P. A., Angew. Chem. Int. Ed. 40:86 2001; (c) Antonisse M. M. G., Reinhoudt D. N., Chem. Commun. 143 1998; (d) Schmidtchen F. P,. Berger M., Chem. Rev. 97:1609 1997; (e) Miyaji H., Sessler J. L., Angew. Chem. Int. Ed. 405:14 2001; (f) Yamaguchi S., Akiyama S., Tamao K., J. Am. Chem. Soc. 123:11372 2001 . Google Scholar
(a) Kim K. S., Cui C., Cho S. J., J. Phys. Chem. B 102:461 1998; (b) Yamaguchi S., Akiyama S., Tamao K., J. Am. Chem. Soc. 123:11372 2001; (c) Beer P. D., Drew M. G. M., Hesek D., Nam K. C., Chem. Commun. 107 1997; (d) Nam K. C., Kang S. O., Jeong H. S., Jeon S., Tetrahedron Lett. 40:7343 1999; (e) Beer P. D., Hesek D., Nam K. C., Drew M. G. M., Organometallics 18:3933 1999; (f) Kang S. O., Jeon S., Nam K. C., Supramol. Chem. 14:405 2002 (g) Jeong H. S., Choi E. M., Kang S. O., Nam K. C., Jeon S., J. Electroanal Chem. 485:154 2000 . Google Scholar
(a) Han M. S., Kim D. H., Angew. Chem. Int. Ed. 41:3809 2002; (b) Jeon S., Lee H., Jeong H., Oh J. M., Nam K. C., Electroanalysis 5:872 2003 . Google Scholar
(a) Mukamel S., Wang H. X., Phys. Rev. Lett. 69:65 1992; (b) Mukamel S., Takahashi A., Wang H. X., Chen G., Science 266:250 1994; (c) Takahashi A., Mukamel S., J. Chem. Phys. 100:2366 1994 . Google Scholar
S. Mukamelet al., Science 277, 781 (1997). Crossref, Web of Science, Google Scholar
F. M. Winnik, Chem. Rev. 93, 587 (1993). Crossref, Web of Science, Google Scholar
J. Matsui, M. Mitsuishi and T. Miyashita, J. Phys. Chem. B 106, 2468 (2002). Crossref, Web of Science, Google Scholar
Y. Nakaharaet al., J. Org. Chem. 69, 4403 (2004). Crossref, Web of Science, Google Scholar
(a) Jones II, G., Vullev V. I., J. Phys. Chem. A 105: 6402, 2001; (b) Araujo E., Rharbi Y., Huang X., Ainnik M. A., Langmuir 16: 8664, 2000 . Google Scholar
J. Y. Leeet al., J. Org. Chem. 69, 943 (2004). Crossref, Web of Science, Google Scholar
T. Jin, K. Ichikawa and T. Koyama, J. Chem. Soc. Chem. Commun. 499 (1992). Google Scholar
H-F Ji, G. M. Brown and R. Dabestani, Chem. Commun. 609 (1999). Google Scholar
J. Y. Lee, B. J. Mhin and K. S. Kim, J. Phys. Chem. A 107, 3577 (2003). Crossref, Web of Science, Google Scholar
J. Y. Lee, K. S. Kim and B. J. Mhin, J. Chem. Phys. 115, 9484 (2001). Web of Science, Google Scholar
H.-B. Yiet al., J. Chem. Phys. 119, 8854 (2003). Crossref, Web of Science, Google Scholar
R. Rathore, S. H. Abdelwahed and I. A. Guzei, J. Am. Chem. Soc. 125, 8712 (2003). Crossref, Web of Science, Google Scholar
(a) Aviram A., Ratner M. A., Chem. Phys. Lett. 29:277, 1974; (b) Aviram A., J. Am. Chem. Soc. 110:5687, 1988 . Google Scholar
(a) Andres R. P. et al., Science 272:1323, 1996; (b) Metzger R. M. et al., J. Am. Chem. Soc. 119:10455, 1997; (c) Troisi A., Ratner M. A., J. Am. Chem. Soc. 124:14528, 2002; (d) Davis W. B., Svec W. A., Ratner M. A., Wasielewski W. A., Nature 396:60, 1998 . Google Scholar
(a) Yao Z., Postma H. W. C., Balents L., Dekker C., Nature, 402:273, 1999; (b) Bachtold A., Hadley P., Nakanishi T., Dekker C., Science 294:1317, 2001; (c) Collier C. P. et al., Science 289:1172, 2000 . Google Scholar
M. Di Ventra, S. T. Pantelides and N. D. Lang, Phys. Rev. Lett. 84, 979 (2000). Crossref, Web of Science, Google Scholar
A. Derosa and J. M. Seminario, J. Phys. Chem. B 105, 471 (2001). Crossref, Web of Science, Google Scholar
S. Datta , Electronic Transport in Mesoscopic Systems ( Cambridge University Press , Cambridge , 1995 ) . Crossref, Google Scholar
Y. C. Choiet al., J. Chem. Phys. 122, 094706 (2003). Crossref, Web of Science, Google Scholar
J. Y. Leeet al., J. Phys. Chem. A 108, 5678 (2004). Crossref, Web of Science, Google Scholar
M. J. Leeet al., Org. Lett. 6, 3313 (2004). Crossref, Web of Science, Google Scholar
S. J. Kimet al., Org. Lett. 6, 1963 (2004). Crossref, Web of Science, Google Scholar