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Molecular Periodic System of Classification for Combinatorial Chemistry

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Molecular Periodic System of Classification for Combinatorial Chemistry ACS Combinatorial Science This document is confidential and is proprietary to the American Chemical Society and its authors. Do not copy or disclose without written permission. If you have received this item in error, notify the sender and delete all copies. Molecular periodic system of classification for combinatorial chemistry Journal: ACS Combinatorial Science Manuscript ID: Draft Manuscript Type: Additions and Corrections Date Submitted by the Author: n/a Complete List of Authors: Soave, Marcello; home, none ACS Paragon Plus Environment Page 1 of 7 ACS Combinatorial Science 1 2 3 Molecular periodic system of classification for combinatorial chemistry 4 5 Written by Marcello Soave, translated from italian by Nino Giannola and others, english revision 6 by Cinzia Rasi. 7 8 This is a systematic method for empirical formulas classification. It aims at adding itself to CAS, 9 10 EINECS, RTECS, CE and PubChem classifications. To find all combinations with repetition of 11 n=118 elements, you use simple rules of a=1, 2, 3 … elements. The binomial coefficent is: 12 13 D + − n + a −1 n + a −1 = n+a− ,1 a = (n a 1)! = = 14 C'n,a P (n −1)!a! a n −1 15 a 16 17 Single atoms : a=1 results in C’ 118,1 =118!/117!1!=118 18 Diatomic mol.: a=2 results in C’ 118,2 =119!/117!2!=118x119/2=7.021 19 Triatomic mol.: a=3 results in C’ 118,3 =120!/117!3!=118x119x120/6=280.840 20 Tetraatomic mol.: a=4 results in C’ 118,4 =121!/117!4!=118x119x120x121/24=8.495.410 21 Pentatomic mol.: a=5 results in C’ 118,5 =122!/117!5!=118x119x120x121x122/120=207.288.004 22 with factorial n! = 2 x 3 x 4 x…x n, and for single atoms are stable atoms existing in nature and not 23 24 linked to other (for example, the noble gases, another example not exist monatomic nitrogen and 25 oxygen). You end up with 118 atoms because any classification must have an atomic limit (possibly 26 improvable). 27 28 Naturally, the theoretical numeration does not correspond to real molecules which are a minimum 29 part of created boxes. Undiscovered molecules could fill empty boxes. New discovered molecules 30 will have already their collocation and their identification number. The classification number is 31 118-a-b-c, where 118 is the arbitrary limit chosen of maximum atomic number used to make 32 combination (actually the Mendeleev table stops there), a is the total number of atoms of the 33 34 molecule, b is the serial number (arranged by atomic number) of the combination and c is the 35 molecule number with the same empirical formula (for example 2 for diamond and 3 for graphite, 36 both allotropic forms of Carbon 118-1-6-c, with c arranged by discovery date). The serial number b 37 is made by unique combination of 1, 2, 3, etc atoms of tables a=1, a=2, a=3, etc in the following 38 method. Now I want to explain in detail how to proceed with a diatomic molecule, that is a=2: we 39 start with the lowest atomic number (1 that is hydrogen H) and we associate it with itself and this 40 has b=1 (this first molecule of diatomic hydrogen has code 118-2-1-1, that is with a=2, b=1 and 41 c=1, existing). Next we associate H with the following element (2 that is helium He) and we obtain 42 the code 118-2-2-1 (a=2, b=2 and c=1, that is the second diatomic molecule H-He or He-H, which 43 44 does not exist). We continue with the other elements until the last one (118 that is ununoctium Uuo 45 and so we arrive at b=118): the last diatomic molecule with hydrogen is H-Uuo or Uuo-H with code 46 118-2-118-1, which does not exist. Next we associate the element with the atomic number 2 with 47 other atoms (not with the atomic number 1 because the combination He-H is equal to H-He and 48 repetitions are not allowed) and we link it with itself (He-He), with the following (He-Li) and to all 49 others until He-Uuo (b=224): we got the diatomic molecule with helium He-Uuo or Uuo-He with 50 code 118-2-224-1, which does not exist. Next we restart with Li-Li (that is Li 2 dilithium, existing as 51 a gas, code 118-2-225-1) and so on. In this way until Uus-Uus (b=7019, not existing, code 118-2- 52 7019-1), Uus-Uuo (b=7020, not existing, code 118-2-7020-1) and finally Uuo-Uuo (b=7021, not 53 54 existing, code 118-2-7021-1). Every repetition is eliminated during the list construction (for 55 example He-Li 118-2-3-1 is equal to Li-He, keeping only the first). In the same way for a=3 56 (triatomic molecules), a=4 (tetraatomic molecules), etc. So we obtain ordinated lists without 57 repetitions. If this molecular combinatorial classification ordered by elemental atomic number will 58 be useful to chemists, an open internet database could be done, in which the code and the atom 59 combinations will be automatically generated by the system. Real and known molecules could be 60 ACS Paragon Plus Environment ACS Combinatorial Science Page 2 of 7 1 2 3 included by users (like wikipedia): the system will automatically generate the corresponding 118-a- 4 b-c code. For this will be necessary at minumum the empirical formula and the date of discovering 5 (for the c number). When all the lines with real chemical molecule will be compiled, you can 6 publish a catalog with no blank lines (which are without chemical sense and not existing). 7 This classification does not include isotopes of elements; pure metals are considered as 8 monoatomic, metallic alloys diatomic, triatomic, etc.; salts diatomic, triatomic, etc. Here I list the 9 10 monoatomic molecules too, but only for noble gases and pure metals: the true classification starts 11 with diatomic molecules (molecular hydrogen and oxygen, salts, etc.) and becomes useful from 12 triatomic molecules. I have chosen arbitrary first 118 atoms of Mendeleev table, but if in future a 13 stable atom with an higher atomic number will be found, you can build a new classification using 14 (for example) first 200 atoms of Mendeleev table. In this case the code will be 200-a-b-c, but b 15 changes with the same molecule descripted by 118-a-b-c code (a and c will be equal). 16 This classification could be useful to IUPAC for solving some types of problems about exact 17 molecular classification, adding an unique code for every molecule. Naturally this classification 18 does not help IUPAC to settle the controverses about the correct classification of molecules, by 19 20 assegning an unical code to each molecule (or to a group of molecules with the same brute 21 formula). 22 In this paper, but just for noble gases and pure metals, monoatomic molecules are indicated as well: 23 actually the classification starts from diatomic molecules (H 2, O 2, salts, ecc.) and became useful 24 from triatomic molecules. For an explicit classification, considering the first 118 terms of the 25 periodic table, the code could be defined as 118-a-b-c (but later in time you can use an 120-a-b-c). 26 Furthermore the combinations generated by this classification could be added in an informatic 27 program simulating the chemical bonds so as to find, by computational way, a confirmation about 28 the known molecules and, maybe, to find out new molecules. This would allow to improve 29 30 molecular models, applying them to all possible cases. 31 Of course if there are molecules that despite having the same atoms have different spatial forms, if 32 they are considered many by chemicals, this classification codes will give them equal to 118-a-b 33 and c for several, if not have a single code 118-a-b-c. If you happen to have been discovered 34 simultaneously different molecules with the same code and different 118-a-b-c, then (but only if 35 they are identical year, month, day, hour and minute of the discovery) can be inserted to trick n 36 seconds unlike discovery (but contemporary findings on the second I doubt there will be, there will 37 always be a difference however small that will give the number c). 38 For example, if we want to insert the different molecules whose molecular formula C H O , insert 39 24 40 4 40 the catalog Fluka molecules Chenodeoxycholic acid, Deoxycholic acid, (-)-Di[(1R)-menthyl] 41 fumarate, Ursodeoxycholic acid, plus other salvaged from other catalogs around the world in the 42 codes 118-68-b-c . In addition to the name you will also insert the date of discovery, and the system 43 will automatically enter the molecules in date order and then assign the number c. For this it is clear 44 that for each group 118-a-b is good to be sure that you have entered all the molecules existing on 45 that date before publishing the codes for. When you discover a new molecule will not have to 46 change the above code c. For this reason, before giving the number c to me there should be OK 47 binding of IUPAC.
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