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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F15%3A00081735" target="_blank" >RIV/00216224:14310/15:00081735 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.molstruc.2015.03.051" target="_blank" >http://dx.doi.org/10.1016/j.molstruc.2015.03.051</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2015.03.051" target="_blank" >10.1016/j.molstruc.2015.03.051</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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. Thecomplete 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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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. Thecomplete 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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CC - Organická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/2A-1TP1%2F090" target="_blank" >2A-1TP1/090: Nové katalyzátory a činidla pro udržitelné zelené syntézy a kombinatoriální syntézy.</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

—

Svazek periodika

1094

Číslo periodika v rámci svazku

August

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

27

Strana od-do

210-236

Kód UT WoS článku

000355714800023

EID výsledku v databázi Scopus

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