Acid-base properties, FT-IR, FT-Raman spectroscopy and
computational study of 1-(pyrid-4-yl)piperazine.

J 2014

Acid-base properties, FT-IR, FT-Raman spectroscopy and computational study of 1-(pyrid-4-yl)piperazine.

MARY, Y. Sheena; C Yohannan PANICKER; Hema Tresa VARGHESE; Christian VAN ALSENOY; Markéta PROCHÁZKOVÁ et al.

Základní údaje

Originální název

Acid-base properties, FT-IR, FT-Raman spectroscopy and computational study of 1-(pyrid-4-yl)piperazine.

Autoři

MARY, Y. Sheena; C Yohannan PANICKER; Hema Tresa VARGHESE; Christian VAN ALSENOY; Markéta PROCHÁZKOVÁ; Richard ŠEVČÍK a Pavel PAZDERA

Vydání

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Elsevier Science, 2014, 1386-1425

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10401 Organic chemistry

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Impakt faktor

Impact factor: 2.353

Kód RIV

RIV/00216224:14310/14:00074523

Organizační jednotka

Přírodovědecká fakulta

DOI

https://doi.org/10.1016/j.saa.2013.10.119

UT WoS

000331341100058

EID Scopus

2-s2.0-84888166111

Klíčová slova anglicky

Piperazine; DFT; PED; FT-IR; FT-Raman

Štítky

AKR, rivok

Změněno: 13. 3. 2018 10:52, RNDr. Richard Ševčík, Ph.D.

Anotace

V originále

We report the vibrational spectral analysis was carried out using FT-IR and FT-Raman spectroscopy for 1-(pyrid-4-yl)piperazine (PyPi). Single crystals of PyPi suitable for X-ray structural analysis were obtained. The acid-base properties are also reported. PyPi supported on a weak acid cation-exchanger in the single protonated form and this system can be used efficiently as the solid supported analogue of 4-N,N-dimethyl-aminopyridine. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule and with the molecular electrostatic potential map was applied for the reactivity assessment of PyPi molecule toward proton, electrophiles and nucleopholes as well. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated first hyperpolarizability of PyPi is 17.46 times that of urea.

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

MARY, Y. Sheena; C Yohannan PANICKER; Hema Tresa VARGHESE; Christian VAN ALSENOY; Markéta PROCHÁZKOVÁ; Richard ŠEVČÍK a Pavel PAZDERA. Acid-base properties, FT-IR, FT-Raman spectroscopy and computational study of 1-(pyrid-4-yl)piperazine. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. Elsevier Science, 2014, roč. 121, MARCH, s. 436-444. ISSN 1386-1425. Dostupné z: https://doi.org/10.1016/j.saa.2013.10.119.

@article{1131348,
   author = {Mary, Y. Sheena and Panicker, C Yohannan and Varghese, Hema Tresa and Van Alsenoy, Christian and Procházková, Markéta and Ševčík, Richard and Pazdera, Pavel},
   article_number = {MARCH},
   doi = {https://doi.org/10.1016/j.saa.2013.10.119},
   keywords = {Piperazine; DFT; PED; FT-IR; FT-Raman},
   language = {eng},
   issn = {1386-1425},
   journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
   title = {Acid-base properties, FT-IR, FT-Raman spectroscopy and computational study of 1-(pyrid-4-yl)piperazine.},
   volume = {121},
   year = {2014}
}

TY  - JOUR
ID  - 1131348
AU  - Mary, Y. Sheena - Panicker, C Yohannan - Varghese, Hema Tresa - Van Alsenoy, Christian - Procházková, Markéta - Ševčík, Richard - Pazdera, Pavel
PY  - 2014
TI  - Acid-base properties, FT-IR, FT-Raman spectroscopy and computational study of 1-(pyrid-4-yl)piperazine.
JF  - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
VL  - 121
IS  - MARCH
SP  - 436-444
EP  - 436-444
PB  - Elsevier Science
SN  - 13861425
KW  - Piperazine
KW  - DFT
KW  - PED
KW  - FT-IR
KW  - FT-Raman
N2  - We report the vibrational spectral analysis was carried out using FT-IR and FT-Raman spectroscopy for 1-(pyrid-4-yl)piperazine (PyPi). Single crystals of PyPi suitable for X-ray structural analysis were obtained. The acid-base properties are also reported. PyPi supported on a weak acid cation-exchanger in the single protonated form and this system can be used efficiently as the solid supported analogue of 4-N,N-dimethyl-aminopyridine. The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule and with the molecular electrostatic potential map was applied for the reactivity assessment of PyPi molecule toward proton, electrophiles and nucleopholes as well. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The calculated first hyperpolarizability of PyPi is 17.46 times that of urea.
ER  -

MARY, Y. Sheena; C Yohannan PANICKER; Hema Tresa VARGHESE; Christian VAN ALSENOY; Markéta PROCHÁZKOVÁ; Richard ŠEVČÍK a Pavel PAZDERA. Acid-base properties, FT-IR, FT-Raman spectroscopy and computational study of 1-(pyrid-4-yl)piperazine. \textit{Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy}. Elsevier Science, 2014, roč.~121, MARCH, s.~436-444. ISSN~1386-1425. Dostupné z: https://doi.org/10.1016/j.saa.2013.10.119.

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