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A134818
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Number of unlabeled connected loopless multigraphs with n nodes of degree 4 or less and with at most triple edges.
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6
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1, 3, 9, 37, 146, 772, 4449, 30307, 228605, 1921464, 17652327, 176162548, 1893738334, 21806975279, 267636988052, 3486370839295, 48029272657002, 697542580286159, 10649954607360119, 170508064788069346, 2856122791685125616, 49951625299057923405
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OFFSET
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1,2
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COMMENTS
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Original name was "Number of hydrocarbon structures that can be drawn (excluding stereoisomers)" but this has been replaced with a mathematical definition which is more consistent with the terms of the sequence and the program.
In chemical terms this counts the following, given n carbon atoms:
- carbon allotropes;
- aliphatic hydrocarbons;
- resonance structures of graphically non-equivalent anti-aromatic and aromatic hydrocarbons.
Some molecules are theoretical and may or may not exist.
(End)
Computed over a period of several years and confirmed using the Molgen program.
Terms for n = 8,9,10 calculated using an exhaustive algorithm and Nauty. The algorithm correctly found the 7 known terms and the known acyclic hydrocarbons (up to n=10, see A002986) were extracted from the results correctly. - Vesa Linja-aho (vesa.linja-aho(AT)tkk.fi), Apr 17 2008
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LINKS
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FORMULA
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EXAMPLE
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For n = 2 there are a(2) = 3 structures that can be drawn with 2 carbons (ethane, ethene, and ethyne).
For n = 7 there are a(7) = 4449 structures that can be drawn with 7 carbons.
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PROG
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(nauty/bash) geng -c -D4 ${n} -q | multig -m3 -D4 -u
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CROSSREFS
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Cf. A134819 gives the number of possible structures, broken down by units of unsaturation.
Cf. A002986 (non-cyclic hydrocarbons).
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KEYWORD
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hard,nice,nonn
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AUTHOR
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EXTENSIONS
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a(8)-a(10) from Vesa Linja-aho (vesa.linja-aho(AT)tkk.fi), Apr 17 2008
a(11) from Vesa Linja-aho (vesa.linja-aho(AT)tkk.fi), Apr 24 2008
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STATUS
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approved
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