login
A000628
Number of n-node unrooted steric quartic trees; number of n-carbon alkanes C(n)H(2n+2) taking stereoisomers into account.
(Formerly M0732 N0274)
15
1, 1, 1, 1, 2, 3, 5, 11, 24, 55, 136, 345, 900, 2412, 6563, 18127, 50699, 143255, 408429, 1173770, 3396844, 9892302, 28972080, 85289390, 252260276, 749329719, 2234695030, 6688893605, 20089296554, 60526543480, 182896187256, 554188210352, 1683557607211, 5126819371356, 15647855317080, 47862049187447, 146691564302648, 450451875783866, 1385724615285949
OFFSET
0,5
COMMENTS
Trees are unrooted; nodes are unlabeled and have degree <= 4.
Regarding stereoisomers as different means that only the alternating group A_4 acts at each node, not the full symmetric group S_4. See A000602 for the analogous sequence when stereoisomers are not counted as different.
Has also been described as steric planted trees (paraffins) with n nodes.
REFERENCES
F. Bergeron, G. Labelle and P. Leroux, Combinatorial Species and Tree-Like Structures, Camb. 1998, p. 290.
R. Davies and P. J. Freyd, C_{167}H_{336} is The Smallest Alkane with More Realizable Isomers than the Observable Universe has Particles, Journal of Chemical Education, Vol. 66, 1989, pp. 278-281.
J. L. Faulon, D. Visco and D. Roe, Enumerating Molecules, In: Reviews in Computational Chemistry Vol. 21, Ed. K. Lipkowitz, Wiley-VCH, 2005.
N. J. A. Sloane, A Handbook of Integer Sequences, Academic Press, 1973 (includes this sequence).
N. J. A. Sloane and Simon Plouffe, The Encyclopedia of Integer Sequences, Academic Press, 1995 (includes this sequence).
LINKS
C. M. Blair and H. R. Henze, The number of stereoisomeric and non-stereoisomeric paraffin hydrocarbons, J. Amer. Chem. Soc., 54 (1932), 1538-1545.
C. M. Blair and H. R. Henze, The number of stereoisomeric and non-stereoisomeric paraffin hydrocarbons, J. Amer. Chem. Soc., 54 (4) (1932), 1538-1545. (Annotated scanned copy)
L. Bytautats and D. J. Klein, Alkane Isomere Combinatorics: Stereostructure enumeration and graph-invariant and molecylar-property distributions, J. Chem. Inf. Comput. Sci 39 (1999) 803-818, Table 1.
P. Leroux and B. Miloudi, Généralisations de la formule d'Otter, Ann. Sci. Math. Québec, Vol. 16, No. 1, pp. 53-80, 1992.
P. Leroux and B. Miloudi, Généralisations de la formule d'Otter, Ann. Sci. Math. Québec, Vol. 16, No. 1, pp. 53-80, 1992. (Annotated scanned copy)
R. C. Read, The Enumeration of Acyclic Chemical Compounds, pp. 25-61 of A. T. Balaban, ed., Chemical Applications of Graph Theory, Ac. Press, 1976. [Annotated scanned copy] See p. 44.
R. W. Robinson, F. Harary and A. T. Balaban, The numbers of chiral and achiral alkanes and monosubstituted alkanes, Tetrahedron 32 (1976), 355-361.
R. W. Robinson, F. Harary and A. T. Balaban, Numbers of chiral and achiral alkanes and monosubstituted alkanes, Tetrahedron 32 (3) (1976), 355-361. (Annotated scanned copy)
FORMULA
Blair and Henze give recurrence (see the Maple code).
For even n a(n) = A086194(n) + A086200(n/2), for odd n a(n) = A086194(n).
MAPLE
s[0]:=1:s[1]:=1:for n from 0 to 60 do s[n+1/3]:=0 od:for n from 0 to 60 do s[n+2/3]:=0 od:for n from 0 to 60 do s[n+1/4]:=0 od:for n from 0 to 60 do s[n+1/2]:=0 od:for n from 0 to 60 do s[n+3/4]:=0 od:s[ -1]:=0:for n from 1 to 50 do s[n+1]:=(2*n/3*s[n/3]+sum(j*s[j]*sum(s[k]*s[n-j-k], k=0..n-j), j=1..n))/n od:for n from 0 to 50 do q[n]:=sum(s[i]*s[n-i], i=0..n) od:for n from 0 to 50 do q[n-1/2]:=0 od:for n from 0 to 40 do f:=n->(3*s[n]+2*s[n/2]+q[(n-1)/2]-q[n]+2*sum(s[j]*s[n-3*j-1], j=0..n/3))/4 od:seq(f(n), n=0..38); # the formulas for s[n+1] and f(n) are from eq.(4) and (12), respectively, of the Robinson et al. paper; s[n]=A000625(n), f(n)=A000628(n); q[n] is the convolution of s[n] with itself; # Emeric Deutsch
MATHEMATICA
max = 40; s[0] = s[1] = 1; s[_] = 0; For[n=1, n <= max, n++, s[n+1] = (2*n/3*s[n/3] + Sum[j*s[j]*Sum[s[k]*s[n-j-k], {k, 0, n-j}], {j, 1, n}])/n]; For[n=0, n <= max, n++, q[n] = Sum[s[i]*s[n-i], {i, 0, n}]]; For[n=0, n <= max, n++, q[n-1/2]=0]; f[n_] := (3*s[n] + 2*s[n/2] + q[(n-1)/2] - q[n] + 2*Sum[s[j]*s[n-3*j-1], {j, 0, n/3}])/4; Table[f[n], {n, 0, max}] (* Jean-François Alcover, Dec 29 2014, after Emeric Deutsch *)
CROSSREFS
KEYWORD
nonn,easy,nice
EXTENSIONS
Additional comments from Steve Strand (snstrand(AT)comcast.net), Aug 20 2003
More terms from Emeric Deutsch, May 16 2004
STATUS
approved