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Understanding Spectroscopic Features of Trihexyltetradecylphosphonium Chloride
Author(s) -
Balci Volkan,
Uzun Alper
Publication year - 2016
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201600067
Subject(s) - conformational isomerism , natural bond orbital , density functional theory , intermolecular force , hydrogen bond , chemistry , crystallography , computational chemistry , infrared spectroscopy , molecule , nmr spectra database , chemical shift , spectral line , organic chemistry , physics , astronomy
A comprehensive structural and spectroscopic characterization of trihexyltetradecylphosphonium chloride, [P 666(14) ][Cl], was conducted by combining experiments with density functional theory (DFT) calculations. The structure of [P 666(14) ][Cl] was first characterized experimentally by IR and NMR spectroscopies. Then, conformer search was performed by DFT calculations at B3LYP/6‐31+G(d) level to elucidate the molecular structure and intermolecular interactions prevailing in the [P 666(14) ][Cl]. Vibrational and 1 H NMR spectra computed on the most stable conformer geometry were used to identify the features in the experimental spectroscopic data. Results revealed that experimental IR and NMR spectra correlated very well with the corresponding computational spectra confirming that the DFT‐optimized equilibrium geometry of the most‐stable conformer represents a probable analogue to the experimental conformation. Consequently, hydrogen bonds between [CI] − and three α‐hydrogens of [P 666(14) ] + closest to the anion were identified by Natural Bond Orbital (NBO) analysis confirmed by the shifts in the corresponding IR bands.