|
|
|
|
Communications in Mathematical and in Computer Chemistry / MATCH 2005, vol. 54, iss. 2, pp. 301-312
|
article language: English
Scientific Paper
|
|
Molecules in silica: Potential versus known organic compounds
aUniversity of Bayreuth - Department of Mathematics, Bayreuth, Germany bDepartment of Medicinal Chemistry, Kiadis B.V., Groningen, The Netherlands cUniversity of Basel - Biocenter, Basel, Switzerland
e-mail: m.inermger@kiadis.com
AbstractFor molecular weights up to 150, all molecular graph corresponding to possible organic compounds made of C, H, N, О were generated using the structure generator MOLGEN. The numbers obtained were compared to the numbers of molecular graphs corresponding to actually known compounds as retrieved from the Beilstein file The results suggest that the overwhelming majority of all organic compounds (even in this low molecular weight range) is unknown. Within the set of C6 H6 isomers, a very crude and a highly sophisticated energy content calculation perform amazingly similar in predicting a particular structure's existence as a known compound.
|
|
|
|
References
|
|
|
Allinger, N.L., Maple, J.R., Halgren, T.A. (1998) in: Schleyer P.V.R., Allinger N.L., Clark T., Gasteiger J., Kollman P. A., Sehaefer H. F. (ed.) Encyclopedia of Computational Chemistry, New York, itd: Wiley, volume 2, pages 1013-1035
|
|
   6
|
Allinger, N.L. (1977) MM2: A hydrocarbon force field utilizing V1 and V2 torsional terms. Journal of the American Chemical Society, 99(25): 8127
|
|
5
|
Benecke, C., Grund, R., Hohberger, R., Kerber, A., Laue, R., Wieland, T. (1995) Molgen+, a generator of connectivity isomers and stereoisomers for molecular structure elucidation. Analytica Chimica Acta, 314, 141-147
|
|
1
|
Benecke, C., Gruner, T., Kerber, A., Laue, R., Wieland, T. (1997) Molecular structure generation with MOLGEN, new features and future developments. Fresenius J Anal Chem, 358, str. 23-32
|
|
 2
|
Braun, J., Gugisch, R., Kerber, A., Laue, R., Meringer, M., Rucker, C. (2004) MOLGEN-CID: A canonizer for molecules and graphs accessible through the Internet. J Chem Inf Comput Sci, 44(2): 542-8
|
|
|
Colborn, C.J., Read, R.C. (1979) Orderly algorithms for generating restricted classes of graphs. Journal of Graph Theory, 3, 2, 187-195
|
|
|
Dinadayaluno, T.C., Priyakumar, U.D., Sastry, G.N. (2004) Exploration C6H6 potential energy surface: A computational effort to unravel the relative stabilities und synthetic feasibility of new benzene homers. Journal of Physical Chemistry A, 108, str. 11433-11148
|
|
1
|
Grund, R. (1995) Konstruktion molekularer Graphen mit gegebenen Hybridisierungen und \'uberlappungsfreien Fragmenten. Bayreuther Mathematische Schriften, 49, 1-113
|
|
|
Gutman, I., Potgieter, J.H. (1994) Isomers of benzene. J Chem Education, 71, str. 222-224
|
|
|
Jeevanandam, J., Gopalan, R. (1996) MNDO method of studies of isomers of C6H6. J Indian Chem Soc, 73, str. 100-112
|
|
|
Kerber, A., Laue, R., Mermger, M., Rucker, C. (2004) Molecules in silica: The generation of structural formulae and its applications. Journal of Computer Chemistry Japan, 3, str. 85-96
|
|
1
|
Meringer, M. (2004) Mathematische Modelle für die kombinatorische Chemie und die molekulare Stukturaufklarung. Berlin: Logos Verlag
|
|
2
|
Read, R.C. (1978) Everyone a winner. Annals of Discrete Mathematics, 2, str. 107-120
|
|
|
Rucker, C., Meringer, M. (2002) How many organic compounds are graph-theoretically nonplanar?. Communications in Mathematical and in Computer Chemistry / MATCH, br. 45, str. 153-172
|
|
|
|
|