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

J 2015

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

HEROVÁ, Dana; Y. Sheena MARY; C. Yohannan PANICKER; Varghese HEMA THRESA; Christian VAN ALSENOY et. al.

Základní údaje

Originální název

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

Autoři

HEROVÁ, Dana (203 Česká republika, domácí); Y. Sheena MARY (356 Indie); C. Yohannan PANICKER (356 Indie); Varghese HEMA THRESA (356 Indie); Christian VAN ALSENOY (528 Nizozemské království); Markéta PROCHÁZKOVÁ (203 Česká republika, domácí); Pavel PAZDERA (203 Česká republika, garant, domácí) a Abdulaziz A. AL SAADI (682 Saúdská Arábie)

Vydání

Journal of Molecular Structure, 2015, 0022-2860

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10401 Organic chemistry

Stát vydavatele

Nizozemské království

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 1.780

Kód RIV

RIV/00216224:14310/15:00081735

Organizační jednotka

Přírodovědecká fakulta

DOI

https://doi.org/10.1016/j.molstruc.2015.03.051

UT WoS

000355714800023

EID Scopus

2-s2.0-84928410211

Klíčová slova anglicky

1-Alkyl-1-methylpiperazine-1.4-diium Salts;Synthesis;Acid-Base; XRD; FT-IR; FT-Raman; Quantum Chemical Study

Štítky

AKR, rivok

Změněno: 14. 4. 2016 16:01, Ing. Andrea Mikešková

Anotace

V originále

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].

Návaznosti

2A-1TP1/090, projekt VaV

Název: Nové katalyzátory a činidla pro udržitelné zelené syntézy a kombinatoriální syntézy.

Investor: Ministerstvo průmyslu a obchodu ČR, Nové katalyzátory a činidla pro udržitelné zelené syntézy a kombinatoriální syntézy

Citovat

HEROVÁ, Dana; Y. Sheena MARY; C. Yohannan PANICKER; Varghese HEMA THRESA; Christian VAN ALSENOY; Markéta PROCHÁZKOVÁ; Pavel PAZDERA a Abdulaziz A. AL SAADI. 1-Alkyl-1-methylpiperazine-1,4-diium Salts: Synthetic, Acid-Base, XRD-analytical, FT-IR, FT-Raman Spectral and Quantum Chemical Study. Journal of Molecular Structure. 2015, roč. 1094, August, s. 210-236. ISSN 0022-2860. Dostupné z: https://doi.org/10.1016/j.molstruc.2015.03.051.

@article{1301123,
   author = {Herová, Dana and Mary, Y. Sheena and Panicker, C. Yohannan and Hema Thresa, Varghese and van Alsenoy, Christian and Procházková, Markéta and Pazdera, Pavel and Al Saadi, Abdulaziz A.},
   article_number = {August},
   doi = {https://doi.org/10.1016/j.molstruc.2015.03.051},
   keywords = {1-Alkyl-1-methylpiperazine-1.4-diium Salts;Synthesis;Acid-Base; XRD; FT-IR; FT-Raman; Quantum Chemical Study},
   language = {eng},
   issn = {0022-2860},
   journal = {Journal of Molecular Structure},
   title = {1-Alkyl-1-methylpiperazine-1,4-diium Salts: Synthetic, Acid-Base, XRD-analytical, FT-IR, FT-Raman Spectral and Quantum Chemical Study},
   url = {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},
   volume = {1094},
   year = {2015}
}

TY  - JOUR
ID  - 1301123
AU  - Herová, Dana - Mary, Y. Sheena - Panicker, C. Yohannan - Hema Thresa, Varghese - van Alsenoy, Christian - Procházková, Markéta - Pazdera, Pavel - Al Saadi, Abdulaziz A.
PY  - 2015
TI  - 1-Alkyl-1-methylpiperazine-1,4-diium Salts: Synthetic, Acid-Base, XRD-analytical, FT-IR, FT-Raman Spectral and Quantum Chemical Study
JF  - Journal of Molecular Structure
VL  - 1094
IS  - August
SP  - 210-236
EP  - 210-236
SN  - 00222860
KW  - 1-Alkyl-1-methylpiperazine-1.4-diium Salts;Synthesis;Acid-Base
KW  - XRD
KW  - FT-IR
KW  - FT-Raman
KW  - Quantum Chemical Study
UR  - 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
N2  - 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].
ER  -

HEROVÁ, Dana; Y. Sheena MARY; C. Yohannan PANICKER; Varghese HEMA THRESA; Christian VAN ALSENOY; Markéta PROCHÁZKOVÁ; Pavel PAZDERA a Abdulaziz A. AL SAADI. 1-Alkyl-1-methylpiperazine-1,4-diium Salts: Synthetic, Acid-Base, XRD-analytical, FT-IR, FT-Raman Spectral and Quantum Chemical Study. \textit{Journal of Molecular Structure}. 2015, roč.~1094, August, s.~210-236. ISSN~0022-2860. Dostupné z: https://doi.org/10.1016/j.molstruc.2015.03.051.

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