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.

Basic information

Original name

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

Authors

HEROVÁ, Dana (203 Czech Republic, belonging to the institution); Y. Sheena MARY (356 India); C. Yohannan PANICKER (356 India); Varghese HEMA THRESA (356 India); Christian VAN ALSENOY (528 Netherlands); Markéta PROCHÁZKOVÁ (203 Czech Republic, belonging to the institution); Pavel PAZDERA (203 Czech Republic, guarantor, belonging to the institution) and Abdulaziz A. AL SAADI (682 Saudi Arabia)

Edition

Journal of Molecular Structure, 2015, 0022-2860

Other information

Language

English

Type of outcome

Article in a journal

Field of Study

10401 Organic chemistry

Country of publisher

Netherlands

Confidentiality degree

is not subject to a state or trade secret

References:

URL

Impact factor

Impact factor: 1.780

RIV identification code

RIV/00216224:14310/15:00081735

Organization unit

Faculty of Science

DOI

http://dx.doi.org/10.1016/j.molstruc.2015.03.051

UT WoS

000355714800023

EID Scopus

2-s2.0-84928410211

Keywords in English

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

Abstract

In the original language

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].

Links

2A-1TP1/090, research and development project

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

Investor: Ministry of Industry and Trade of the CR, New catalysts and reagents for sustainable green syntheses and combinatorial syntheses

Cite

HEROVÁ, Dana; Y. Sheena MARY; C. Yohannan PANICKER; Varghese HEMA THRESA; Christian VAN ALSENOY; Markéta PROCHÁZKOVÁ; Pavel PAZDERA and 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, vol. 1094, August, p. 210-236. ISSN 0022-2860. Available from: https://dx.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 = {http://dx.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 and 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, vol.~1094, August, p.~210-236. ISSN~0022-2860. Available from: https://dx.doi.org/10.1016/j.molstruc.2015.03.051.

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