| Autor: |
Kosnikov, A., Antonovskii, V., Lindeman, S., Antipin, M., Struchkov, Yu., Turovskii, N., Zyat'kov, I. |
| Zdroj: |
Theoretical & Experimental Chemistry; Jan1989, Vol. 25 Issue 1, p73-77, 5p |
| Abstrakt: |
An MNDO calculation and an x-ray crystallographic investigation of tert-butyl hydroperoxide (I) were undertaken. The two symmetrically independent molecules of (I), which in fact have identical geometric parameters, form infinite chains along the y axis through staggered hydrogen bonds. The chains have local symmetry, described by a noncrystallographic slip plane. The difference between the experimental value of the COOH dihedral angle (average 100°) and the calculated value (128.5°) is most likely due to the formation of intermolecular hydrogen bonds in the crystal, the energies of which (∿30 kJ/mole) are considerably larger than the calculated excess energy of the conformers observed in the crystal (3.4 and 1.9 kJ/ mole). [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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