ADVANCES IN TETRAZOLE CHEMISTRY IN RUSSIA

V.A. Ostrovskii (all other questions, proposals or information) , Michael Yudintceff (web-master)

St.-Petersburg State Institute of Technology , 198013, St.Petersburg, Russia

Determination of some Tetrazole Fundamental Constants by Quantum Chemical and Experimental Methods

 

M.p. =157-158 oC; Flash p.(5 second delay) 272oC; FW 70.06; D Hf (gas) = 86.3 kcal/mol (PM3); D Hf (gas) = 76.64 kcal/mol (exp.) D Hf (cryst.) = 56.4 kcal/mol (exp.). PA= 192.4 (PM3); IP =11.1 eV (PM3);

m = 5.09 (MNDO); m = 5.14 (dioxan); pKa = 4.9 (water); pKKH++ = - 2.7 (H2SO4). D (Pozharskii index of aromaticity) = 0.28 (MNDO); A (aromaticity)=43% (A =100% for benzene).

Electron constants of tetrazole ring: s I 0.65 (1H-tetrazolyl); s I 0.62 (2H-tetrazolyl); s I 0.41 (5H-tetrazolyl).

 

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Electron structure

1. V.A.Ostrovskii, N.S.Panina, G.I.Koldobskii, B.V.Gidaspov, I.Yu.Shchirobokov, Zh.Org.Khim. 15, No4, 844-847 (1979).

2. V.A.Ostrovskii, G.B.Erusalimskii, M.B.Shcherbinin Zh.Org.Khim. 29, No7, 1297-1302 (1993). J.Org.Chem. (Russia). 29, No 7, 1073-1077 (1993).

3.V.A.Ostrovskii, G.B.Erusalimskii, M.B.Shcherbinin Zh.Org.Khim. 31, No9, 1422-1432 (1995).

4. V.S.Poplavskii, V.A.Ostrovskii, G.I.Koldobskii, E.A.Kulikova, Khim.Geterotsikl.Soedin., # 2, 264-266 (1982).

Dipole moments

5. V.A.Ostrovskii, N.M.Serebrjakova, G.I.Koldobskii, S.S.Odokienko, Zh.Org.Khim. 20, No11, 2464-2468 (1984). J.Org.Chem. (Russia). 20, No 11, 2245-2247 (1984).

IR Spectrometry

6. M.M.Sokolova, V.A.Ostrovskii, G.I.Koldobskii, V.V.Melnikov, B.V.Gidaspov, Zh.Org.Khim. 10, No5, 1085-1088 (1974).

7. M.M.Sokolova, V.V.Melnikov, V.A.Ostrovskii, G.I.Koldobskii, A.A.Melnikov, B.V.Gidaspov, Zh.Org.Khim. 14, No11, 2440-2444 (1978).

Mass Spectrometry

8. Yu.A.Shchurukchin, N.A.Klujev, V.A.Ostrovskii, G.I.Koldobskii, Zh.Org.Khim. 20, No11, 2458-2463 (1984). J.Org.Chem. (Russia). 20, No 11, 2239-2244 (1984).

Termochemistry and Thermal Degradation

9. A.A.Balepyn, V.P.Lebedev, V.A.Ostrovskii et.al. In: Properties and structures of molecules. Ed. Yu.A.Lebedev. Kalinin State University. Kalinin. 1977. P.93-98.

10. V.G.Prokudin, V.S.Poplavskii, V.A.Ostrovskii, Thermal decomposition of tetrazole, 5-substituted and 1,5-disubstituted tetrazoles.Preprint of Instute Chemical Physics.

AS USSR(Chernogolovka) 1989.