title: Acid-base properties, FT-IR, FT-Raman spectroscopy and computational study of 1-(pyrid-4-yl)piperazine.
abstract: 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.
authors.affiliation: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors.forename: Y Sheena
authors.initials: YS
authors.lastname: Mary
authors.affiliation: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.affiliation: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors.forename: Hema Tresa
authors.initials: HT
authors.lastname: Varghese
authors.affiliation: Department of Chemistry, University of Antwerp, B2610 Antwerp, Belgium.
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy
authors.affiliation: Centre for Syntheses at Sustainable Conditions and Their Management, Faculty of Science, Masaryk University, Brno, Czech Republic.
authors.forename: Markéta
authors.initials: M
authors.lastname: Procházková
authors.affiliation: Centre for Syntheses at Sustainable Conditions and Their Management, Faculty of Science, Masaryk University, Brno, Czech Republic.
authors.forename: Richard
authors.initials: R
authors.lastname: Sevčík
authors.affiliation: Centre for Syntheses at Sustainable Conditions and Their Management, Faculty of Science, Masaryk University, Brno, Czech Republic.
authors.forename: Pavel
authors.initials: P
authors.lastname: Pazdera
mesh_terms: D000143:Acids / Q000737:chemistry*; D000468:Alkalies / Q000737:chemistry*; D000588:Amines / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D000077489:Piperazine; D010879:Piperazines / Q000737:chemistry*; D011522:Protons; D011725:Pyridines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics; D014732:Vibration
chemical_list: D000143:Acids; D000468:Alkalies; D000588:Amines; D010879:Piperazines; D011522:Protons; D011725:Pyridines; D000077489:Piperazine
keywords: DFT; FT-IR; FT-Raman; PED; Piperazine