Conformer Hunting: An Open-Ended Computational Chemistry Exercise That Expresses Real-World Complexity and Student Forethought

Journal of Chemical Education

Volumn 77, Issue 2, 2000, Pages 206-209

  Lipkowitz, Kenny B ^a   Robertson, Daniel ^a  

^a INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0040862381     PISSN: 00219584     EISSN: None     Source Type: Journal    
DOI: 10.1021/ed077p206     Document Type: Article

References (21)

1. For an assessment of the per cent of papers using computational methods in mainstream chemistry journals see: Reviews in Computational Chemistry, Vol. 8; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York, 1996; pp v-ix, Preface, Table 1.
2. For papers published in this Journal where molecular conformations are computed as part of the exercise see: Lipkowitz, K. B. J. Chem. Educ. 1984, 61, 1051. Olsen, J. A.; Olsen, R. J. Ibid. 1991, 68, 436. Aduldecha, S.; Akhter, P.; Field, P.; Nagle, P.; O'Sullivan, E.; O'Connor, K.; Hathaway, B. J. Ibid. 1991, 68, 576. Sauers, R. R. Ibid. 1996, 73, 114. Midland, M. M.; Beck, J. J.; Peters, J. L.; Rennels, R. A.; Asirwatham, G. Ibid. 1994, 71, 897. Martin, N. H. Ibid. 1998, 75, 241. Erickson, L. E.; Morris, K. F. Ibid. 1998, 75, 900.
3. For papers published in this Journal where molecular conformations are computed as part of the exercise see: Lipkowitz, K. B. J. Chem. Educ. 1984, 61, 1051. Olsen, J. A.; Olsen, R. J. Ibid. 1991, 68, 436. Aduldecha, S.; Akhter, P.; Field, P.; Nagle, P.; O'Sullivan, E.; O'Connor, K.; Hathaway, B. J. Ibid. 1991, 68, 576. Sauers, R. R. Ibid. 1996, 73, 114. Midland, M. M.; Beck, J. J.; Peters, J. L.; Rennels, R. A.; Asirwatham, G. Ibid. 1994, 71, 897. Martin, N. H. Ibid. 1998, 75, 241. Erickson, L. E.; Morris, K. F. Ibid. 1998, 75, 900.
4. For papers published in this Journal where molecular conformations are computed as part of the exercise see: Lipkowitz, K. B. J. Chem. Educ. 1984, 61, 1051. Olsen, J. A.; Olsen, R. J. Ibid. 1991, 68, 436. Aduldecha, S.; Akhter, P.; Field, P.; Nagle, P.; O'Sullivan, E.; O'Connor, K.; Hathaway, B. J. Ibid. 1991, 68, 576. Sauers, R. R. Ibid. 1996, 73, 114. Midland, M. M.; Beck, J. J.; Peters, J. L.; Rennels, R. A.; Asirwatham, G. Ibid. 1994, 71, 897. Martin, N. H. Ibid. 1998, 75, 241. Erickson, L. E.; Morris, K. F. Ibid. 1998, 75, 900.
5. For papers published in this Journal where molecular conformations are computed as part of the exercise see: Lipkowitz, K. B. J. Chem. Educ. 1984, 61, 1051. Olsen, J. A.; Olsen, R. J. Ibid. 1991, 68, 436. Aduldecha, S.; Akhter, P.; Field, P.; Nagle, P.; O'Sullivan, E.; O'Connor, K.; Hathaway, B. J. Ibid. 1991, 68, 576. Sauers, R. R. Ibid. 1996, 73, 114. Midland, M. M.; Beck, J. J.; Peters, J. L.; Rennels, R. A.; Asirwatham, G. Ibid. 1994, 71, 897. Martin, N. H. Ibid. 1998, 75, 241. Erickson, L. E.; Morris, K. F. Ibid. 1998, 75, 900.
6. For papers published in this Journal where molecular conformations are computed as part of the exercise see: Lipkowitz, K. B. J. Chem. Educ. 1984, 61, 1051. Olsen, J. A.; Olsen, R. J. Ibid. 1991, 68, 436. Aduldecha, S.; Akhter, P.; Field, P.; Nagle, P.; O'Sullivan, E.; O'Connor, K.; Hathaway, B. J. Ibid. 1991, 68, 576. Sauers, R. R. Ibid. 1996, 73, 114. Midland, M. M.; Beck, J. J.; Peters, J. L.; Rennels, R. A.; Asirwatham, G. Ibid. 1994, 71, 897. Martin, N. H. Ibid. 1998, 75, 241. Erickson, L. E.; Morris, K. F. Ibid. 1998, 75, 900.
7. For papers published in this Journal where molecular conformations are computed as part of the exercise see: Lipkowitz, K. B. J. Chem. Educ. 1984, 61, 1051. Olsen, J. A.; Olsen, R. J. Ibid. 1991, 68, 436. Aduldecha, S.; Akhter, P.; Field, P.; Nagle, P.; O'Sullivan, E.; O'Connor, K.; Hathaway, B. J. Ibid. 1991, 68, 576. Sauers, R. R. Ibid. 1996, 73, 114. Midland, M. M.; Beck, J. J.; Peters, J. L.; Rennels, R. A.; Asirwatham, G. Ibid. 1994, 71, 897. Martin, N. H. Ibid. 1998, 75, 241. Erickson, L. E.; Morris, K. F. Ibid. 1998, 75, 900.
8. For papers published in this Journal where molecular conformations are computed as part of the exercise see: Lipkowitz, K. B. J. Chem. Educ. 1984, 61, 1051. Olsen, J. A.; Olsen, R. J. Ibid. 1991, 68, 436. Aduldecha, S.; Akhter, P.; Field, P.; Nagle, P.; O'Sullivan, E.; O'Connor, K.; Hathaway, B. J. Ibid. 1991, 68, 576. Sauers, R. R. Ibid. 1996, 73, 114. Midland, M. M.; Beck, J. J.; Peters, J. L.; Rennels, R. A.; Asirwatham, G. Ibid. 1994, 71, 897. Martin, N. H. Ibid. 1998, 75, 241. Erickson, L. E.; Morris, K. F. Ibid. 1998, 75, 900.
9. For papers published in this Journal whose focus in exclusively on mapping potential surfaces or on conformational analysis see: (a) Bally, R. A. J. Chem. Educ. 1989, 66, 836. (b) Jarret, R. M.; Sin, N. Ibid. 1990, 67, 153. (c) Biali, S. E. Ibid. 1990, 67, 1038. (d) Buss, D. C.; Fountain, K. R. Ibid. 1993, 70, 295. (e) Fitzgerald, J. P. Ibid. 1993, 70, 988. (f) Casanova, J. Ibid. 1993, 70, 904. (g) Hanks, T. W. Ibid. 1994, 71, 62. (h) Ringan, N. S.; Grayson, L. Ibid. 1994, 71, 856. (i) Mencarelli, P. Ibid. 1995, 72, 511.
10. For papers published in this Journal whose focus in exclusively on mapping potential surfaces or on conformational analysis see: (a) Bally, R. A. J. Chem. Educ. 1989, 66, 836. (b) Jarret, R. M.; Sin, N. Ibid. 1990, 67, 153. (c) Biali, S. E. Ibid. 1990, 67, 1038. (d) Buss, D. C.; Fountain, K. R. Ibid. 1993, 70, 295. (e) Fitzgerald, J. P. Ibid. 1993, 70, 988. (f) Casanova, J. Ibid. 1993, 70, 904. (g) Hanks, T. W. Ibid. 1994, 71, 62. (h) Ringan, N. S.; Grayson, L. Ibid. 1994, 71, 856. (i) Mencarelli, P. Ibid. 1995, 72, 511.
11. For papers published in this Journal whose focus in exclusively on mapping potential surfaces or on conformational analysis see: (a) Bally, R. A. J. Chem. Educ. 1989, 66, 836. (b) Jarret, R. M.; Sin, N. Ibid. 1990, 67, 153. (c) Biali, S. E. Ibid. 1990, 67, 1038. (d) Buss, D. C.; Fountain, K. R. Ibid. 1993, 70, 295. (e) Fitzgerald, J. P. Ibid. 1993, 70, 988. (f) Casanova, J. Ibid. 1993, 70, 904. (g) Hanks, T. W. Ibid. 1994, 71, 62. (h) Ringan, N. S.; Grayson, L. Ibid. 1994, 71, 856. (i) Mencarelli, P. Ibid. 1995, 72, 511.
12. For papers published in this Journal whose focus in exclusively on mapping potential surfaces or on conformational analysis see: (a) Bally, R. A. J. Chem. Educ. 1989, 66, 836. (b) Jarret, R. M.; Sin, N. Ibid. 1990, 67, 153. (c) Biali, S. E. Ibid. 1990, 67, 1038. (d) Buss, D. C.; Fountain, K. R. Ibid. 1993, 70, 295. (e) Fitzgerald, J. P. Ibid. 1993, 70, 988. (f) Casanova, J. Ibid. 1993, 70, 904. (g) Hanks, T. W. Ibid. 1994, 71, 62. (h) Ringan, N. S.; Grayson, L. Ibid. 1994, 71, 856. (i) Mencarelli, P. Ibid. 1995, 72, 511.
13. For papers published in this Journal whose focus in exclusively on mapping potential surfaces or on conformational analysis see: (a) Bally, R. A. J. Chem. Educ. 1989, 66, 836. (b) Jarret, R. M.; Sin, N. Ibid. 1990, 67, 153. (c) Biali, S. E. Ibid. 1990, 67, 1038. (d) Buss, D. C.; Fountain, K. R. Ibid. 1993, 70, 295. (e) Fitzgerald, J. P. Ibid. 1993, 70, 988. (f) Casanova, J. Ibid. 1993, 70, 904. (g) Hanks, T. W. Ibid. 1994, 71, 62. (h) Ringan, N. S.; Grayson, L. Ibid. 1994, 71, 856. (i) Mencarelli, P. Ibid. 1995, 72, 511.
14. For papers published in this Journal whose focus in exclusively on mapping potential surfaces or on conformational analysis see: (a) Bally, R. A. J. Chem. Educ. 1989, 66, 836. (b) Jarret, R. M.; Sin, N. Ibid. 1990, 67, 153. (c) Biali, S. E. Ibid. 1990, 67, 1038. (d) Buss, D. C.; Fountain, K. R. Ibid. 1993, 70, 295. (e) Fitzgerald, J. P. Ibid. 1993, 70, 988. (f) Casanova, J. Ibid. 1993, 70, 904. (g) Hanks, T. W. Ibid. 1994, 71, 62. (h) Ringan, N. S.; Grayson, L. Ibid. 1994, 71, 856. (i) Mencarelli, P. Ibid. 1995, 72, 511.
15. For papers published in this Journal whose focus in exclusively on mapping potential surfaces or on conformational analysis see: (a) Bally, R. A. J. Chem. Educ. 1989, 66, 836. (b) Jarret, R. M.; Sin, N. Ibid. 1990, 67, 153. (c) Biali, S. E. Ibid. 1990, 67, 1038. (d) Buss, D. C.; Fountain, K. R. Ibid. 1993, 70, 295. (e) Fitzgerald, J. P. Ibid. 1993, 70, 988. (f) Casanova, J. Ibid. 1993, 70, 904. (g) Hanks, T. W. Ibid. 1994, 71, 62. (h) Ringan, N. S.; Grayson, L. Ibid. 1994, 71, 856. (i) Mencarelli, P. Ibid. 1995, 72, 511.
16. For papers published in this Journal whose focus in exclusively on mapping potential surfaces or on conformational analysis see: (a) Bally, R. A. J. Chem. Educ. 1989, 66, 836. (b) Jarret, R. M.; Sin, N. Ibid. 1990, 67, 153. (c) Biali, S. E. Ibid. 1990, 67, 1038. (d) Buss, D. C.; Fountain, K. R. Ibid. 1993, 70, 295. (e) Fitzgerald, J. P. Ibid. 1993, 70, 988. (f) Casanova, J. Ibid. 1993, 70, 904. (g) Hanks, T. W. Ibid. 1994, 71, 62. (h) Ringan, N. S.; Grayson, L. Ibid. 1994, 71, 856. (i) Mencarelli, P. Ibid. 1995, 72, 511.
17. For papers published in this Journal whose focus in exclusively on mapping potential surfaces or on conformational analysis see: (a) Bally, R. A. J. Chem. Educ. 1989, 66, 836. (b) Jarret, R. M.; Sin, N. Ibid. 1990, 67, 153. (c) Biali, S. E. Ibid. 1990, 67, 1038. (d) Buss, D. C.; Fountain, K. R. Ibid. 1993, 70, 295. (e) Fitzgerald, J. P. Ibid. 1993, 70, 988. (f) Casanova, J. Ibid. 1993, 70, 904. (g) Hanks, T. W. Ibid. 1994, 71, 62. (h) Ringan, N. S.; Grayson, L. Ibid. 1994, 71, 856. (i) Mencarelli, P. Ibid. 1995, 72, 511.
18. Lipkowitz, K. B. J. Chem. Educ. 1982, 59, 595.
19. Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Lipton, M.; Caufield, C.; Chang, G.; Hendrickson, T.; Still, W. C. J. Comput. Chem. 1990, 11, 440.
20. Scheraga, H. A. In Reviews in Computational Chemistry, Vol. 4; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York, 1992; Chapter 2, pp 73-142.
21. Leach, A. R. In Reviews in Computational Chemistry, Vol. 2; Lipkowitz, K. B.; Boyd, D. B., Eds.; VCH: New York, 1991; Chapter 1, pp 1-55.