Alkane isomer combinatorics: Stereostructure enumeration and graph-invariant and molecular-property distributions

Journal of Chemical Information and Computer Sciences

Volumn 39, Issue 5, 1999, Pages 803-818

  Bytautas, L ^a,b   Klein, D J ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

^b Inst of Theor Phys and Astronomy   (Lithuania)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001174526     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci990021g     Document Type: Article

References (93)

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4. 2n+2 zu Bestimmen. Ber. Deutsch. Chem. Ges. 1897, 9, 792, 2423-2426. Losanitsch, S. M. Die Isomerie-Arten bei den Homologender Paraffin-Riehe. Ber. Deutsch. Chem. Ges. 1897, 30, 1917-1926.
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7. 2n+2 zu Bestimmen. Ber. Deutsch. Chem. Ges. 1897, 9, 792, 2423-2426. Losanitsch, S. M. Die Isomerie-Arten bei den Homologender Paraffin-Riehe. Ber. Deutsch. Chem. Ges. 1897, 30, 1917-1926.
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9. Henze, H. R.; Blair, C. M. The number of structurally isomeric alcohols of the methanol series. J. Am. Chem. Soc. 1931, 53, 3042-3046; The Number of Isomeric Hydrocarbons of the Methane Series. J. Am. Chem. Soc. 1931, 53, 3077-3085. Blair, C. M.; Henze, H. R. The Number of Stereoisomeric & Non-Stereoisomeric Mono-Substitution Products of the Paraffins. J. Am. Chem. Soc. 1932, 54, 1098-1106; The Number of Stereoisomeric & Non-Stereoisomeric Paraffin Hydrocarbons. J. Am. Chem. Soc. 1932, 54, 1538-1545. Perry, A. The Number of Structural Isomers of Certain Homologs of Methane and Methanol. J. Am. Chem. Soc. 1932, 54, 2918-2920. Coffman, D. D,; Blair, C. M.; Henze, H. R. J. Am. Chem. Soc. 1933, 55, 252-253. Henze, H. R.; Blair, C. M. The number of structurally isomeric hydrocarbons of the ethylene series. J. Am. Chem. Soc. 1933, 55, 680-686. Henze, H. R.; Blair, C. M. The Number of Structural Isomers of the More Important Types of Aliphatic Compounds. J. Am. Chem. Soc. 1934, 56, 593.
10. Henze, H. R.; Blair, C. M. The number of structurally isomeric alcohols of the methanol series. J. Am. Chem. Soc. 1931, 53, 3042-3046; The Number of Isomeric Hydrocarbons of the Methane Series. J. Am. Chem. Soc. 1931, 53, 3077-3085. Blair, C. M.; Henze, H. R. The Number of Stereoisomeric & Non-Stereoisomeric Mono-Substitution Products of the Paraffins. J. Am. Chem. Soc. 1932, 54, 1098-1106; The Number of Stereoisomeric & Non-Stereoisomeric Paraffin Hydrocarbons. J. Am. Chem. Soc. 1932, 54, 1538-1545. Perry, A. The Number of Structural Isomers of Certain Homologs of Methane and Methanol. J. Am. Chem. Soc. 1932, 54, 2918-2920. Coffman, D. D,; Blair, C. M.; Henze, H. R. J. Am. Chem. Soc. 1933, 55, 252-253. Henze, H. R.; Blair, C. M. The number of structurally isomeric hydrocarbons of the ethylene series. J. Am. Chem. Soc. 1933, 55, 680-686. Henze, H. R.; Blair, C. M. The Number of Structural Isomers of the More Important Types of Aliphatic Compounds. J. Am. Chem. Soc. 1934, 56, 593.
11. Henze, H. R.; Blair, C. M. The number of structurally isomeric alcohols of the methanol series. J. Am. Chem. Soc. 1931, 53, 3042-3046; The Number of Isomeric Hydrocarbons of the Methane Series. J. Am. Chem. Soc. 1931, 53, 3077-3085. Blair, C. M.; Henze, H. R. The Number of Stereoisomeric & Non-Stereoisomeric Mono-Substitution Products of the Paraffins. J. Am. Chem. Soc. 1932, 54, 1098-1106; The Number of Stereoisomeric & Non-Stereoisomeric Paraffin Hydrocarbons. J. Am. Chem. Soc. 1932, 54, 1538-1545. Perry, A. The Number of Structural Isomers of Certain Homologs of Methane and Methanol. J. Am. Chem. Soc. 1932, 54, 2918-2920. Coffman, D. D,; Blair, C. M.; Henze, H. R. J. Am. Chem. Soc. 1933, 55, 252-253. Henze, H. R.; Blair, C. M. The number of structurally isomeric hydrocarbons of the ethylene series. J. Am. Chem. Soc. 1933, 55, 680-686. Henze, H. R.; Blair, C. M. The Number of Structural Isomers of the More Important Types of Aliphatic Compounds. J. Am. Chem. Soc. 1934, 56, 593.
12. Henze, H. R.; Blair, C. M. The number of structurally isomeric alcohols of the methanol series. J. Am. Chem. Soc. 1931, 53, 3042-3046; The Number of Isomeric Hydrocarbons of the Methane Series. J. Am. Chem. Soc. 1931, 53, 3077-3085. Blair, C. M.; Henze, H. R. The Number of Stereoisomeric & Non-Stereoisomeric Mono-Substitution Products of the Paraffins. J. Am. Chem. Soc. 1932, 54, 1098-1106; The Number of Stereoisomeric & Non-Stereoisomeric Paraffin Hydrocarbons. J. Am. Chem. Soc. 1932, 54, 1538-1545. Perry, A. The Number of Structural Isomers of Certain Homologs of Methane and Methanol. J. Am. Chem. Soc. 1932, 54, 2918-2920. Coffman, D. D,; Blair, C. M.; Henze, H. R. J. Am. Chem. Soc. 1933, 55, 252-253. Henze, H. R.; Blair, C. M. The number of structurally isomeric hydrocarbons of the ethylene series. J. Am. Chem. Soc. 1933, 55, 680-686. Henze, H. R.; Blair, C. M. The Number of Structural Isomers of the More Important Types of Aliphatic Compounds. J. Am. Chem. Soc. 1934, 56, 593.
13. Henze, H. R.; Blair, C. M. The number of structurally isomeric alcohols of the methanol series. J. Am. Chem. Soc. 1931, 53, 3042-3046; The Number of Isomeric Hydrocarbons of the Methane Series. J. Am. Chem. Soc. 1931, 53, 3077-3085. Blair, C. M.; Henze, H. R. The Number of Stereoisomeric & Non-Stereoisomeric Mono-Substitution Products of the Paraffins. J. Am. Chem. Soc. 1932, 54, 1098-1106; The Number of Stereoisomeric & Non-Stereoisomeric Paraffin Hydrocarbons. J. Am. Chem. Soc. 1932, 54, 1538-1545. Perry, A. The Number of Structural Isomers of Certain Homologs of Methane and Methanol. J. Am. Chem. Soc. 1932, 54, 2918-2920. Coffman, D. D,; Blair, C. M.; Henze, H. R. J. Am. Chem. Soc. 1933, 55, 252-253. Henze, H. R.; Blair, C. M. The number of structurally isomeric hydrocarbons of the ethylene series. J. Am. Chem. Soc. 1933, 55, 680-686. Henze, H. R.; Blair, C. M. The Number of Structural Isomers of the More Important Types of Aliphatic Compounds. J. Am. Chem. Soc. 1934, 56, 593.
14. Henze, H. R.; Blair, C. M. The number of structurally isomeric alcohols of the methanol series. J. Am. Chem. Soc. 1931, 53, 3042-3046; The Number of Isomeric Hydrocarbons of the Methane Series. J. Am. Chem. Soc. 1931, 53, 3077-3085. Blair, C. M.; Henze, H. R. The Number of Stereoisomeric & Non-Stereoisomeric Mono-Substitution Products of the Paraffins. J. Am. Chem. Soc. 1932, 54, 1098-1106; The Number of Stereoisomeric & Non-Stereoisomeric Paraffin Hydrocarbons. J. Am. Chem. Soc. 1932, 54, 1538-1545. Perry, A. The Number of Structural Isomers of Certain Homologs of Methane and Methanol. J. Am. Chem. Soc. 1932, 54, 2918-2920. Coffman, D. D,; Blair, C. M.; Henze, H. R. J. Am. Chem. Soc. 1933, 55, 252-253. Henze, H. R.; Blair, C. M. The number of structurally isomeric hydrocarbons of the ethylene series. J. Am. Chem. Soc. 1933, 55, 680-686. Henze, H. R.; Blair, C. M. The Number of Structural Isomers of the More Important Types of Aliphatic Compounds. J. Am. Chem. Soc. 1934, 56, 593.
15. Henze, H. R.; Blair, C. M. The number of structurally isomeric alcohols of the methanol series. J. Am. Chem. Soc. 1931, 53, 3042-3046; The Number of Isomeric Hydrocarbons of the Methane Series. J. Am. Chem. Soc. 1931, 53, 3077-3085. Blair, C. M.; Henze, H. R. The Number of Stereoisomeric & Non-Stereoisomeric Mono-Substitution Products of the Paraffins. J. Am. Chem. Soc. 1932, 54, 1098-1106; The Number of Stereoisomeric & Non-Stereoisomeric Paraffin Hydrocarbons. J. Am. Chem. Soc. 1932, 54, 1538-1545. Perry, A. The Number of Structural Isomers of Certain Homologs of Methane and Methanol. J. Am. Chem. Soc. 1932, 54, 2918-2920. Coffman, D. D,; Blair, C. M.; Henze, H. R. J. Am. Chem. Soc. 1933, 55, 252-253. Henze, H. R.; Blair, C. M. The number of structurally isomeric hydrocarbons of the ethylene series. J. Am. Chem. Soc. 1933, 55, 680-686. Henze, H. R.; Blair, C. M. The Number of Structural Isomers of the More Important Types of Aliphatic Compounds. J. Am. Chem. Soc. 1934, 56, 593.
16. Henze, H. R.; Blair, C. M. The number of structurally isomeric alcohols of the methanol series. J. Am. Chem. Soc. 1931, 53, 3042-3046; The Number of Isomeric Hydrocarbons of the Methane Series. J. Am. Chem. Soc. 1931, 53, 3077-3085. Blair, C. M.; Henze, H. R. The Number of Stereoisomeric & Non-Stereoisomeric Mono-Substitution Products of the Paraffins. J. Am. Chem. Soc. 1932, 54, 1098-1106; The Number of Stereoisomeric & Non-Stereoisomeric Paraffin Hydrocarbons. J. Am. Chem. Soc. 1932, 54, 1538-1545. Perry, A. The Number of Structural Isomers of Certain Homologs of Methane and Methanol. J. Am. Chem. Soc. 1932, 54, 2918-2920. Coffman, D. D,; Blair, C. M.; Henze, H. R. J. Am. Chem. Soc. 1933, 55, 252-253. Henze, H. R.; Blair, C. M. The number of structurally isomeric hydrocarbons of the ethylene series. J. Am. Chem. Soc. 1933, 55, 680-686. Henze, H. R.; Blair, C. M. The Number of Structural Isomers of the More Important Types of Aliphatic Compounds. J. Am. Chem. Soc. 1934, 56, 593.
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44. Bytautas, L.; Klein, D. J. Chemical Combinatorics for Alkane-Isomer Enumeration and More. J. Chem. Inf. Comput. Sci. 1998, 38, 1063-1078.
45. S. J. Cyvin's group and C.-Y. Yeh have taken such an approach, with representative applications to compounds other than alkanes including the following: Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Fuji, Z.; Xiaofeng, G.; Tosić, R. Graph Theoretical Studies on Fluoranthenoids and Fluorenoids: Enumeration of Some Catacondensed Systems. J. Mol. Struct. 1993, 285, 179-185. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Brensdal, E. Enumeration and Classification of Certain Polygonal Systems Representing Polycyclic Conjugated Hydrocarbons: Annelated Catafusenes. J. Chem. Inf. Comput. Sci. 1994, 34, 1174-1180. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N. Enumeration of Constitutional Isomers of Polyenes. J. Mol. Struct. (THEOCHEM) 1995, 357, 255-261. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N.; Brendsdal, E. Enumeration of Isomers and Conformers: A Complete Mathematical Solution for Conjugated Polyene Hydrocarbons. Adv. Mol. Struct. Res. 1996, 2, 213-245. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Jianji, W. Enumeration of Staggered Conformers of Alkanes and Monocyclic Cycloalkanes. J. Mol. Struct. 1998, 445, 127-137. Yeh, C.-Y. Theory of Acyclic Chemical Networks and Enumeration of Polyenoids via Two-Dimensional Chirality. J. Phys. Chem. 1996, 100, 15800-15804. Yeh, C.-Y. Counting Linear Polyenes by Excluding Structures with Steric Strain. J. Chem. Phys. 1996, 105, 9706-9707. Yeh, C.-Y. Isomer Enumeration of Alkenes and Aliphatic Cyclopropane Derivatives. J. Chem. Inf. Comput. Sci. 1996, 36, 854-856.
46. S. J. Cyvin's group and C.-Y. Yeh have taken such an approach, with representative applications to compounds other than alkanes including the following: Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Fuji, Z.; Xiaofeng, G.; Tosić, R. Graph Theoretical Studies on Fluoranthenoids and Fluorenoids: Enumeration of Some Catacondensed Systems. J. Mol. Struct. 1993, 285, 179-185. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Brensdal, E. Enumeration and Classification of Certain Polygonal Systems Representing Polycyclic Conjugated Hydrocarbons: Annelated Catafusenes. J. Chem. Inf. Comput. Sci. 1994, 34, 1174-1180. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N. Enumeration of Constitutional Isomers of Polyenes. J. Mol. Struct. (THEOCHEM) 1995, 357, 255-261. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N.; Brendsdal, E. Enumeration of Isomers and Conformers: A Complete Mathematical Solution for Conjugated Polyene Hydrocarbons. Adv. Mol. Struct. Res. 1996, 2, 213-245. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Jianji, W. Enumeration of Staggered Conformers of Alkanes and Monocyclic Cycloalkanes. J. Mol. Struct. 1998, 445, 127-137. Yeh, C.-Y. Theory of Acyclic Chemical Networks and Enumeration of Polyenoids via Two-Dimensional Chirality. J. Phys. Chem. 1996, 100, 15800-15804. Yeh, C.-Y. Counting Linear Polyenes by Excluding Structures with Steric Strain. J. Chem. Phys. 1996, 105, 9706-9707. Yeh, C.-Y. Isomer Enumeration of Alkenes and Aliphatic Cyclopropane Derivatives. J. Chem. Inf. Comput. Sci. 1996, 36, 854-856.
47. S. J. Cyvin's group and C.-Y. Yeh have taken such an approach, with representative applications to compounds other than alkanes including the following: Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Fuji, Z.; Xiaofeng, G.; Tosić, R. Graph Theoretical Studies on Fluoranthenoids and Fluorenoids: Enumeration of Some Catacondensed Systems. J. Mol. Struct. 1993, 285, 179-185. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Brensdal, E. Enumeration and Classification of Certain Polygonal Systems Representing Polycyclic Conjugated Hydrocarbons: Annelated Catafusenes. J. Chem. Inf. Comput. Sci. 1994, 34, 1174-1180. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N. Enumeration of Constitutional Isomers of Polyenes. J. Mol. Struct. (THEOCHEM) 1995, 357, 255-261. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N.; Brendsdal, E. Enumeration of Isomers and Conformers: A Complete Mathematical Solution for Conjugated Polyene Hydrocarbons. Adv. Mol. Struct. Res. 1996, 2, 213-245. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Jianji, W. Enumeration of Staggered Conformers of Alkanes and Monocyclic Cycloalkanes. J. Mol. Struct. 1998, 445, 127-137. Yeh, C.-Y. Theory of Acyclic Chemical Networks and Enumeration of Polyenoids via Two-Dimensional Chirality. J. Phys. Chem. 1996, 100, 15800-15804. Yeh, C.-Y. Counting Linear Polyenes by Excluding Structures with Steric Strain. J. Chem. Phys. 1996, 105, 9706-9707. Yeh, C.-Y. Isomer Enumeration of Alkenes and Aliphatic Cyclopropane Derivatives. J. Chem. Inf. Comput. Sci. 1996, 36, 854-856.
48. S. J. Cyvin's group and C.-Y. Yeh have taken such an approach, with representative applications to compounds other than alkanes including the following: Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Fuji, Z.; Xiaofeng, G.; Tosić, R. Graph Theoretical Studies on Fluoranthenoids and Fluorenoids: Enumeration of Some Catacondensed Systems. J. Mol. Struct. 1993, 285, 179-185. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Brensdal, E. Enumeration and Classification of Certain Polygonal Systems Representing Polycyclic Conjugated Hydrocarbons: Annelated Catafusenes. J. Chem. Inf. Comput. Sci. 1994, 34, 1174-1180. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N. Enumeration of Constitutional Isomers of Polyenes. J. Mol. Struct. (THEOCHEM) 1995, 357, 255-261. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N.; Brendsdal, E. Enumeration of Isomers and Conformers: A Complete Mathematical Solution for Conjugated Polyene Hydrocarbons. Adv. Mol. Struct. Res. 1996, 2, 213-245. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Jianji, W. Enumeration of Staggered Conformers of Alkanes and Monocyclic Cycloalkanes. J. Mol. Struct. 1998, 445, 127-137. Yeh, C.-Y. Theory of Acyclic Chemical Networks and Enumeration of Polyenoids via Two-Dimensional Chirality. J. Phys. Chem. 1996, 100, 15800-15804. Yeh, C.-Y. Counting Linear Polyenes by Excluding Structures with Steric Strain. J. Chem. Phys. 1996, 105, 9706-9707. Yeh, C.-Y. Isomer Enumeration of Alkenes and Aliphatic Cyclopropane Derivatives. J. Chem. Inf. Comput. Sci. 1996, 36, 854-856.
49. S. J. Cyvin's group and C.-Y. Yeh have taken such an approach, with representative applications to compounds other than alkanes including the following: Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Fuji, Z.; Xiaofeng, G.; Tosić, R. Graph Theoretical Studies on Fluoranthenoids and Fluorenoids: Enumeration of Some Catacondensed Systems. J. Mol. Struct. 1993, 285, 179-185. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Brensdal, E. Enumeration and Classification of Certain Polygonal Systems Representing Polycyclic Conjugated Hydrocarbons: Annelated Catafusenes. J. Chem. Inf. Comput. Sci. 1994, 34, 1174-1180. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N. Enumeration of Constitutional Isomers of Polyenes. J. Mol. Struct. (THEOCHEM) 1995, 357, 255-261. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N.; Brendsdal, E. Enumeration of Isomers and Conformers: A Complete Mathematical Solution for Conjugated Polyene Hydrocarbons. Adv. Mol. Struct. Res. 1996, 2, 213-245. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Jianji, W. Enumeration of Staggered Conformers of Alkanes and Monocyclic Cycloalkanes. J. Mol. Struct. 1998, 445, 127-137. Yeh, C.-Y. Theory of Acyclic Chemical Networks and Enumeration of Polyenoids via Two-Dimensional Chirality. J. Phys. Chem. 1996, 100, 15800-15804. Yeh, C.-Y. Counting Linear Polyenes by Excluding Structures with Steric Strain. J. Chem. Phys. 1996, 105, 9706-9707. Yeh, C.-Y. Isomer Enumeration of Alkenes and Aliphatic Cyclopropane Derivatives. J. Chem. Inf. Comput. Sci. 1996, 36, 854-856.
50. S. J. Cyvin's group and C.-Y. Yeh have taken such an approach, with representative applications to compounds other than alkanes including the following: Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Fuji, Z.; Xiaofeng, G.; Tosić, R. Graph Theoretical Studies on Fluoranthenoids and Fluorenoids: Enumeration of Some Catacondensed Systems. J. Mol. Struct. 1993, 285, 179-185. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Brensdal, E. Enumeration and Classification of Certain Polygonal Systems Representing Polycyclic Conjugated Hydrocarbons: Annelated Catafusenes. J. Chem. Inf. Comput. Sci. 1994, 34, 1174-1180. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N. Enumeration of Constitutional Isomers of Polyenes. J. Mol. Struct. (THEOCHEM) 1995, 357, 255-261. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N.; Brendsdal, E. Enumeration of Isomers and Conformers: A Complete Mathematical Solution for Conjugated Polyene Hydrocarbons. Adv. Mol. Struct. Res. 1996, 2, 213-245. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Jianji, W. Enumeration of Staggered Conformers of Alkanes and Monocyclic Cycloalkanes. J. Mol. Struct. 1998, 445, 127-137. Yeh, C.-Y. Theory of Acyclic Chemical Networks and Enumeration of Polyenoids via Two-Dimensional Chirality. J. Phys. Chem. 1996, 100, 15800-15804. Yeh, C.-Y. Counting Linear Polyenes by Excluding Structures with Steric Strain. J. Chem. Phys. 1996, 105, 9706-9707. Yeh, C.-Y. Isomer Enumeration of Alkenes and Aliphatic Cyclopropane Derivatives. J. Chem. Inf. Comput. Sci. 1996, 36, 854-856.
51. S. J. Cyvin's group and C.-Y. Yeh have taken such an approach, with representative applications to compounds other than alkanes including the following: Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Fuji, Z.; Xiaofeng, G.; Tosić, R. Graph Theoretical Studies on Fluoranthenoids and Fluorenoids: Enumeration of Some Catacondensed Systems. J. Mol. Struct. 1993, 285, 179-185. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Brensdal, E. Enumeration and Classification of Certain Polygonal Systems Representing Polycyclic Conjugated Hydrocarbons: Annelated Catafusenes. J. Chem. Inf. Comput. Sci. 1994, 34, 1174-1180. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N. Enumeration of Constitutional Isomers of Polyenes. J. Mol. Struct. (THEOCHEM) 1995, 357, 255-261. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N.; Brendsdal, E. Enumeration of Isomers and Conformers: A Complete Mathematical Solution for Conjugated Polyene Hydrocarbons. Adv. Mol. Struct. Res. 1996, 2, 213-245. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Jianji, W. Enumeration of Staggered Conformers of Alkanes and Monocyclic Cycloalkanes. J. Mol. Struct. 1998, 445, 127-137. Yeh, C.-Y. Theory of Acyclic Chemical Networks and Enumeration of Polyenoids via Two-Dimensional Chirality. J. Phys. Chem. 1996, 100, 15800-15804. Yeh, C.-Y. Counting Linear Polyenes by Excluding Structures with Steric Strain. J. Chem. Phys. 1996, 105, 9706-9707. Yeh, C.-Y. Isomer Enumeration of Alkenes and Aliphatic Cyclopropane Derivatives. J. Chem. Inf. Comput. Sci. 1996, 36, 854-856.
52. S. J. Cyvin's group and C.-Y. Yeh have taken such an approach, with representative applications to compounds other than alkanes including the following: Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Fuji, Z.; Xiaofeng, G.; Tosić, R. Graph Theoretical Studies on Fluoranthenoids and Fluorenoids: Enumeration of Some Catacondensed Systems. J. Mol. Struct. 1993, 285, 179-185. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Brensdal, E. Enumeration and Classification of Certain Polygonal Systems Representing Polycyclic Conjugated Hydrocarbons: Annelated Catafusenes. J. Chem. Inf. Comput. Sci. 1994, 34, 1174-1180. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N. Enumeration of Constitutional Isomers of Polyenes. J. Mol. Struct. (THEOCHEM) 1995, 357, 255-261. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N.; Brendsdal, E. Enumeration of Isomers and Conformers: A Complete Mathematical Solution for Conjugated Polyene Hydrocarbons. Adv. Mol. Struct. Res. 1996, 2, 213-245. Cyvin, S. J.; Cyvin, B. N.; Brunvoll, J.; Jianji, W. Enumeration of Staggered Conformers of Alkanes and Monocyclic Cycloalkanes. J. Mol. Struct. 1998, 445, 127-137. Yeh, C.-Y. Theory of Acyclic Chemical Networks and Enumeration of Polyenoids via Two-Dimensional Chirality. J. Phys. Chem. 1996, 100, 15800-15804. Yeh, C.-Y. Counting Linear Polyenes by Excluding Structures with Steric Strain. J. Chem. Phys. 1996, 105, 9706-9707. Yeh, C.-Y. Isomer Enumeration of Alkenes and Aliphatic Cyclopropane Derivatives. J. Chem. Inf. Comput. Sci. 1996, 36, 854-856.
53. Yeh, C.-Y. Isomer enumeration of alkanes, labeled alkanes, and monosubstituted alkanes. J. Chem. Inf. Comput. Sci. 1995, 35, 912-913. Brunvoll, J.; Cyvin, B. N.; Brendsdal, E.; Cyvin, S. J. Computerized Enumeration of Staggered Alkane Conformers. Comput. Chem. 1995, 19, 379-388. Cyvin, S. J.; Jianji, W.; Brunvoll, J.; Cao, S.; Li, Y.; Cyvin, B. N.; Wang, Y. Staggered conformers of alkanes: Complete solution of the enumeration problem. J. Mol. Struct. 1997, 413-414, 227-239. Yeh, C.-Y. Isomerism of asymmetric dendrimers and stereoisomerism of alkanes. J. Mol. Struct. (THEOCHEM) 1998, 432, 153-156.
54. Yeh, C.-Y. Isomer enumeration of alkanes, labeled alkanes, and monosubstituted alkanes. J. Chem. Inf. Comput. Sci. 1995, 35, 912-913. Brunvoll, J.; Cyvin, B. N.; Brendsdal, E.; Cyvin, S. J. Computerized Enumeration of Staggered Alkane Conformers. Comput. Chem. 1995, 19, 379-388. Cyvin, S. J.; Jianji, W.; Brunvoll, J.; Cao, S.; Li, Y.; Cyvin, B. N.; Wang, Y. Staggered conformers of alkanes: Complete solution of the enumeration problem. J. Mol. Struct. 1997, 413-414, 227-239. Yeh, C.-Y. Isomerism of asymmetric dendrimers and stereoisomerism of alkanes. J. Mol. Struct. (THEOCHEM) 1998, 432, 153-156.
55. Yeh, C.-Y. Isomer enumeration of alkanes, labeled alkanes, and monosubstituted alkanes. J. Chem. Inf. Comput. Sci. 1995, 35, 912-913. Brunvoll, J.; Cyvin, B. N.; Brendsdal, E.; Cyvin, S. J. Computerized Enumeration of Staggered Alkane Conformers. Comput. Chem. 1995, 19, 379-388. Cyvin, S. J.; Jianji, W.; Brunvoll, J.; Cao, S.; Li, Y.; Cyvin, B. N.; Wang, Y. Staggered conformers of alkanes: Complete solution of the enumeration problem. J. Mol. Struct. 1997, 413-414, 227-239. Yeh, C.-Y. Isomerism of asymmetric dendrimers and stereoisomerism of alkanes. J. Mol. Struct. (THEOCHEM) 1998, 432, 153-156.
56. Yeh, C.-Y. Isomer enumeration of alkanes, labeled alkanes, and monosubstituted alkanes. J. Chem. Inf. Comput. Sci. 1995, 35, 912-913. Brunvoll, J.; Cyvin, B. N.; Brendsdal, E.; Cyvin, S. J. Computerized Enumeration of Staggered Alkane Conformers. Comput. Chem. 1995, 19, 379-388. Cyvin, S. J.; Jianji, W.; Brunvoll, J.; Cao, S.; Li, Y.; Cyvin, B. N.; Wang, Y. Staggered conformers of alkanes: Complete solution of the enumeration problem. J. Mol. Struct. 1997, 413-414, 227-239. Yeh, C.-Y. Isomerism of asymmetric dendrimers and stereoisomerism of alkanes. J. Mol. Struct. (THEOCHEM) 1998, 432, 153-156.
57. Dreiding, A. S.; Wirth, K. The Multiplex - A Classification of Finite Ordered Point Sets in Oriented d-Dimensional Spaces. MatCh 1980, 8, 341-352. Dress, A. Chirotopes and oriented matroids: Discrete structures, algebraic methods and applications. Bayreuth. Math. Schrift. 1986, 21, 14-68. Tratch, S. S.; Zefirov, N. S. Combinatorial Models and Algorithms in Chemistry. Ladder of Combinatorial Objects and Its Application to Formalization of Structural Problems in Organic Chemistry. In Principles of Symmetry and Systemology in Chemistry; Stepanov, F. N., Ed; Moscow State University Press: Moscow, 1987; pp 54-86. Zlatina, L. A.; Elyashberg, M. E. Generation of stereoisomers and their spatial models corresponding to the given molecular structure. MatCh 1992, 27, 191-207. Tratch, S. S.; Zefirov, N. S. Algebraic Chirality Criteria and Their Applications to Chirality Classification in Rigid Molecular Systems. J. Chem. Inf. Comput. Sci. 1996, 36, 448-464.
58. Dreiding, A. S.; Wirth, K. The Multiplex - A Classification of Finite Ordered Point Sets in Oriented d-Dimensional Spaces. MatCh 1980, 8, 341-352. Dress, A. Chirotopes and oriented matroids: Discrete structures, algebraic methods and applications. Bayreuth. Math. Schrift. 1986, 21, 14-68. Tratch, S. S.; Zefirov, N. S. Combinatorial Models and Algorithms in Chemistry. Ladder of Combinatorial Objects and Its Application to Formalization of Structural Problems in Organic Chemistry. In Principles of Symmetry and Systemology in Chemistry; Stepanov, F. N., Ed; Moscow State University Press: Moscow, 1987; pp 54-86. Zlatina, L. A.; Elyashberg, M. E. Generation of stereoisomers and their spatial models corresponding to the given molecular structure. MatCh 1992, 27, 191-207. Tratch, S. S.; Zefirov, N. S. Algebraic Chirality Criteria and Their Applications to Chirality Classification in Rigid Molecular Systems. J. Chem. Inf. Comput. Sci. 1996, 36, 448-464.
59. Dreiding, A. S.; Wirth, K. The Multiplex - A Classification of Finite Ordered Point Sets in Oriented d-Dimensional Spaces. MatCh 1980, 8, 341-352. Dress, A. Chirotopes and oriented matroids: Discrete structures, algebraic methods and applications. Bayreuth. Math. Schrift. 1986, 21, 14-68. Tratch, S. S.; Zefirov, N. S. Combinatorial Models and Algorithms in Chemistry. Ladder of Combinatorial Objects and Its Application to Formalization of Structural Problems in Organic Chemistry. In Principles of Symmetry and Systemology in Chemistry; Stepanov, F. N., Ed; Moscow State University Press: Moscow, 1987; pp 54-86. Zlatina, L. A.; Elyashberg, M. E. Generation of stereoisomers and their spatial models corresponding to the given molecular structure. MatCh 1992, 27, 191-207. Tratch, S. S.; Zefirov, N. S. Algebraic Chirality Criteria and Their Applications to Chirality Classification in Rigid Molecular Systems. J. Chem. Inf. Comput. Sci. 1996, 36, 448-464.
60. Dreiding, A. S.; Wirth, K. The Multiplex - A Classification of Finite Ordered Point Sets in Oriented d-Dimensional Spaces. MatCh 1980, 8, 341-352. Dress, A. Chirotopes and oriented matroids: Discrete structures, algebraic methods and applications. Bayreuth. Math. Schrift. 1986, 21, 14-68. Tratch, S. S.; Zefirov, N. S. Combinatorial Models and Algorithms in Chemistry. Ladder of Combinatorial Objects and Its Application to Formalization of Structural Problems in Organic Chemistry. In Principles of Symmetry and Systemology in Chemistry; Stepanov, F. N., Ed; Moscow State University Press: Moscow, 1987; pp 54-86. Zlatina, L. A.; Elyashberg, M. E. Generation of stereoisomers and their spatial models corresponding to the given molecular structure. MatCh 1992, 27, 191-207. Tratch, S. S.; Zefirov, N. S. Algebraic Chirality Criteria and Their Applications to Chirality Classification in Rigid Molecular Systems. J. Chem. Inf. Comput. Sci. 1996, 36, 448-464.
61. Dreiding, A. S.; Wirth, K. The Multiplex - A Classification of Finite Ordered Point Sets in Oriented d-Dimensional Spaces. MatCh 1980, 8, 341-352. Dress, A. Chirotopes and oriented matroids: Discrete structures, algebraic methods and applications. Bayreuth. Math. Schrift. 1986, 21, 14-68. Tratch, S. S.; Zefirov, N. S. Combinatorial Models and Algorithms in Chemistry. Ladder of Combinatorial Objects and Its Application to Formalization of Structural Problems in Organic Chemistry. In Principles of Symmetry and Systemology in Chemistry; Stepanov, F. N., Ed; Moscow State University Press: Moscow, 1987; pp 54-86. Zlatina, L. A.; Elyashberg, M. E. Generation of stereoisomers and their spatial models corresponding to the given molecular structure. MatCh 1992, 27, 191-207. Tratch, S. S.; Zefirov, N. S. Algebraic Chirality Criteria and Their Applications to Chirality Classification in Rigid Molecular Systems. J. Chem. Inf. Comput. Sci. 1996, 36, 448-464.
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63. Klein, D. J.; Seitz, W. A.; Kilpatrick, J. E. Branched Polymer Models. J. Appl. Phys. 1982, 53, 6599-6603. Cyvin, S. J.; Brunvoll, J.; Cyvin, B. N.; Lüttke, W. Enumeration of the Staggered Conformers of Alkanes. Z. Naturforsch. 1995, 50a, 857-863.
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65. Smolenskii, E. A. (English translator). Application of the Theory of Graphs to Calculations of the Additive Structural Properties of Hydrocarbons. Russ. J. Phys. Chem. 1964, 35, 700-702. Gordon, M.; Kennedy, J. W. The graph-like state of matter. Part 2. LCGI Schemes for the thermodynamics of alkanes and the theory of inductive inference. J. Chem. Soc., Faraday Trans. 2 1973, 69, 484-504. Essam, J. W.; Gordon, M.; Kennedy, J. W.; Whittle, P. The graph-like state of matter. Part 8. LCGI schemes and the statistical analysis of experimental data. J. Chem. Soc., Faraday Trans. 2 1977, 73, 1289-1307. Klein, D. J. Chemical Graph-Theoretic Cluster Expansions. Intl. J, Quantum Chem., Quantum Chem. Symp. 1986, 20, 153-173.
66. Smolenskii, E. A. (English translator). Application of the Theory of Graphs to Calculations of the Additive Structural Properties of Hydrocarbons. Russ. J. Phys. Chem. 1964, 35, 700-702. Gordon, M.; Kennedy, J. W. The graph-like state of matter. Part 2. LCGI Schemes for the thermodynamics of alkanes and the theory of inductive inference. J. Chem. Soc., Faraday Trans. 2 1973, 69, 484-504. Essam, J. W.; Gordon, M.; Kennedy, J. W.; Whittle, P. The graph-like state of matter. Part 8. LCGI schemes and the statistical analysis of experimental data. J. Chem. Soc., Faraday Trans. 2 1977, 73, 1289-1307. Klein, D. J. Chemical Graph-Theoretic Cluster Expansions. Intl. J, Quantum Chem., Quantum Chem. Symp. 1986, 20, 153-173.
67. Smolenskii, E. A. (English translator). Application of the Theory of Graphs to Calculations of the Additive Structural Properties of Hydrocarbons. Russ. J. Phys. Chem. 1964, 35, 700-702. Gordon, M.; Kennedy, J. W. The graph-like state of matter. Part 2. LCGI Schemes for the thermodynamics of alkanes and the theory of inductive inference. J. Chem. Soc., Faraday Trans. 2 1973, 69, 484-504. Essam, J. W.; Gordon, M.; Kennedy, J. W.; Whittle, P. The graph-like state of matter. Part 8. LCGI schemes and the statistical analysis of experimental data. J. Chem. Soc., Faraday Trans. 2 1977, 73, 1289-1307. Klein, D. J. Chemical Graph-Theoretic Cluster Expansions. Intl. J, Quantum Chem., Quantum Chem. Symp. 1986, 20, 153-173.
68. Smolenskii, E. A. (English translator). Application of the Theory of Graphs to Calculations of the Additive Structural Properties of Hydrocarbons. Russ. J. Phys. Chem. 1964, 35, 700-702. Gordon, M.; Kennedy, J. W. The graph-like state of matter. Part 2. LCGI Schemes for the thermodynamics of alkanes and the theory of inductive inference. J. Chem. Soc., Faraday Trans. 2 1973, 69, 484-504. Essam, J. W.; Gordon, M.; Kennedy, J. W.; Whittle, P. The graph-like state of matter. Part 8. LCGI schemes and the statistical analysis of experimental data. J. Chem. Soc., Faraday Trans. 2 1977, 73, 1289-1307. Klein, D. J. Chemical Graph-Theoretic Cluster Expansions. Intl. J, Quantum Chem., Quantum Chem. Symp. 1986, 20, 153-173.
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