NDLI: Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole y

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Low temperature matrix-isolation and solid state vibrational spectra of 5-chlorotetrazole y

Content Provider	Semantic Scholar
Author	Bugalho, Susana C. S. Serra, A. C. Lapinski, Leszek Cristiano, Maria De Lurdes S. Fausto, Rui
Copyright Year	2002
Abstract	The vibrational spectra of 5-chlorotetrazole (CN4HCl) isolated in an argon matrix (T 1⁄4 8.5 K) and in the solid state (at room temperature) were studied. The infrared spectrum of monomers of 5-chlorotetrazole isolated in an argon matrix agrees well with the spectrum predicted theoretically (DFT(B3LYP)/6-31G) for the 2Htautomer of the compound. The bands assigned to the 1H-tautomer appear in the experimental spectrum as very low intensity features. Based on the relative intensities of the bands in the spectra of the 1Hand 2Htautomers, the relative amount of the first tautomer in this matrix can be estimated as 1%. Three matrixes were deposited with different nozzle temperatures and the enthalpy difference between the tautomers DH 1⁄4 8.0 kJ mol 1 was estimated using the Van’t Hoff relation. The internal energy difference between the two tautomers was predicted theoretically (DFT B3LYP/6-31G) as 12.6 kJ mol . This is in reasonable agreement with experimental observations. In the crystalline phase, this compound exists in its 1H-tautomeric form. Accordingly, the IR spectrum of polycrystalline 5-chlorotetrazole is well reproduced by the spectrum predicted theoretically for the 1Htautomer.
File Format	PDF HTM / HTML
Alternate Webpage(s)	https://estudogeral.sib.uc.pt/bitstream/10316/10721/1/Low%20temperature%20matrix-isolation%20and%20solid%20state%20vibrational%20spectra.pdf
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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