1-Alkyl-1-methylpiperazine-1,4-diium Salts: Synthetic, Acid-Base, XRD-analytical, FT-IR, FT-Raman Spectral and Quantum Chemical Study

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HEROVÁ Dana MARY Y. Sheena PANICKER C. Yohannan HEMA THRESA Varghese VAN ALSENOY Christian PROCHÁZKOVÁ Markéta PAZDERA Pavel AL SAADI Abdulaziz A.

Druh Článek v odborném periodiku
Časopis / Zdroj Journal of Molecular Structure
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Citace
WWW https://www.researchgate.net/publication/274379989_1-Alkyl-1-methylpiperazine-14-diium_Salts_Synthetic_Acid-Base_XRD-analytical_FT-IR_FT-Raman_Spectral_and_Quantum_Chemical_Study
Doi http://dx.doi.org/10.1016/j.molstruc.2015.03.051
Obor Organická chemie
Klíčová slova 1-Alkyl-1-methylpiperazine-1.4-diium Salts;Synthesis;Acid-Base; XRD; FT-IR; FT-Raman; Quantum Chemical Study
Popis We report the preparation and results of vibrational spectral analysis, which were obtained using both FT-IR and FT-Raman spectroscopy, for three 1-alkyl-1-methylpiperazine-1, 4-diium salts (AMPSs), where alkyl is benzyl 4a, n-octadecyl 4b, and methyl 4c, respectively. These were prepared by multistep synthesis from piperazine. The acid-base study of AMPSs was performed and corresponding acid-base constants were obtained. Single crystals of AMPSs suitable for XRD-analysis were obtained and analyzed. The complete vibrational assignments of wavenumbers were made on the basis of a potential energy distribution. The HOMO and LUMO analysis was used to determine the charge transfer within the molecules. The calculated first hyperpolarizabilities of AMPSs 4a-4c are 48.34, 57.77 and 123.41 times that of urea. As can be seen from the MEP plots, the negative electrostatic potential regions are mainly localized over the chlorine and oxygen atoms for compounds 4a and 4b and chlorine and iodine atoms of compound 4c, and are possible sites for electrophilic attack. 1-Alkyl-1-methylpiperazine-1,4-diium Salts: Synthetic, Acid-Base, XRD-analytical, FT-IR, FT-Raman Spectral and Quantum Chemical Study. Available from: https://www.researchgate.net/publication/274379989_1-Alkyl-1-methylpiperazine-14-diium_Salts_Synthetic_Acid-Base_XRD-analytical_FT-IR_FT-Raman_Spectral_and_Quantum_Chemical_Study [accessed Jun 18, 2015].
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