Theoretical and experimental estimates of the acetylenic deuteron quadrupole coupling constant

Autor:	M. R. Asdjodi, George B. Savitsky, R. V. Gregory, J. W. Huffman, G. C. Lickfield, H. G. Spencer
Rok vydání:	1987
Předmět:	Coupling constant Analytical chemistry Ab initio Spin–lattice relaxation General Physics and Astronomy NMR spectra database symbols.namesake chemistry.chemical_compound Deuterium Acetylene chemistry Quadrupole symbols Physical and Theoretical Chemistry Raman spectroscopy
Zdroj:	The Journal of Chemical Physics. 86:1653-1656
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.452162
Popis:	The acetylenic deuteron quadrupole coupling constant in 1‐D‐3,3‐dimethyl‐1‐butyne was determined in neat liquid and in 20 mol % solution in an inert solvent (C6H12), by combining NMR relaxation data with Raman line shape analysis of the totally symmetric A1 mode at 1983 cm−1. The value in the inert solvent was found to be 233±4 Hz, which is significantly higher than previously found value for acetylenic deuteron in acetylene and nonyne, but is in excellent agreement with ab initio calculation which was performed using ‘‘double zeta plus polarization’’ basis functions on smaller model molecules.
Databáze:	OpenAIRE
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