The microwave spectrum of 4-hexyn-3-ol, CH3—C≡C—CH(OH)—CH2CH3, was recorded in the frequency range of 2–26.5 GHz by molecular jet Fourier transform microwave spectroscopy. The conformational analysis based on quantum chemical calculations yielded nine conformers exhibiting C1 symmetry, of which three could be assigned in the experimental spectrum. The propynyl methyl group CH3—C≡C— experiences internal rotation with a very low barrier due to the presence of the cylindrically symmetric —C≡C— group serving as a spacer to the rest of the molecule, which is 7.161 012(7) cm−1, 4.236 5(26) cm−1, and 7.901 6(39) cm−1 for the three assigned conformers, respectively. The spectrum was analyzed with the program XIAM using the combined axis method and the program BELGI-C1 using the rho axis method and a very flexible Hamiltonian which yields fits with root-mean-square deviations within the measurement accuracy.
REFERENCES
1.
H. V. L.
Nguyen
and W.
Stahl
, ChemPhysChem
12
, 1900
(2011
).2.
A. K.
Huff
, R. B.
Mackenzie
, C. J.
Smith
, and K. R.
Leopold
, J. Phys. Chem. A
121
, 5659
(2017
).3.
N. L.
Owen
, J. Mol. Struct.
6
, 37
(1970
).4.
W.
Stahl
, H.
Dreizler
, and M.
Hayashi
, Z. Naturforsch., A
38
, 1010
(1983
).5.
L.
Ferres
, H.
Mouhib
, W.
Stahl
, and H. V. L.
Nguyen
, ChemPhysChem
18
, 1855
(2017
).6.
V.
Van
, J.
Bruckhuisen
, W.
Stahl
, V.
Ilyushin
, and H. V. L.
Nguyen
, J. Mol. Spectrosc.
343
, 121
(2018
).7.
S.
Herbers
, D.
Wachsmuth
, D. A.
Obenchain
, and J.-U.
Grabow
, J. Mol. Spectrosc.
343
, 96
(2018
).8.
L.
Ferres
, W.
Stahl
, I.
Kleiner
, and H. V. L.
Nguyen
, J. Mol. Spectrosc.
343
, 44
(2018
).9.
R.
Kannengießer
, M. J.
Lach
, W.
Stahl
, and H. V. L.
Nguyen
, ChemPhysChem
16
, 1906
(2015
).10.
H. V. L.
Nguyen
and W.
Stahl
, J. Mol. Spectrosc.
264
, 120
(2010
).11.
A.
Roucou
, I.
Kleiner
, M.
Gouber
, S.
Bteich
, G.
Mouret
, R.
Bocquet
, F.
Hindle
, W. L.
Meerts
, and A.
Cuisset
, ChemPhysChem
19
, 1056
(2018
).12.
V. V.
Ilyushin
, E. A.
Alekseev
, S. F.
Dyubko
, I.
Kleiner
, and J. T.
Hougen
, J. Mol. Spectrosc.
227
, 115
(2004
).13.
P. H.
Turner
, M. J.
Corkill
, and A. P.
Cox
, J. Phys. Chem.
83
, 1473
–1482
(1979
).14.
J.
Nakagawa
, M.
Hayashi
, Y.
Endo
, S.
Saito
, and E.
Hirota
, J. Chem. Phys.
80
, 5922
(1984
).15.
S.
Blanco
, M. E.
Sanz
, A.
Lesarri
, J. C.
López
, and J. L.
Alonso
, Chem. Phys. Lett.
397
, 379
(2004
).16.
J.
Nakagawa
, K.
Yamada
, M.
Bestera
, and G.
Winnerwisser
, J. Mol. Spectrosc.
110
, 74
(1985
).17.
K. D.
Hensel
and M. C. L.
Gerry
, J. Chem. Soc., Faraday Trans.
90
, 3023
(1994
).18.
V.
Ilyushin
, R.
Rizzato
, L.
Evangelisti
, G.
Feng
, A.
Maris
, S.
Melandri
, and W.
Caminati
, J. Mol. Spectrosc.
267
, 186
(2011
).19.
V. M.
Stolwijk
and B. P.
van Eijck
, J. Mol. Spectrosc.
124
, 92
(1987
).20.
R.
Subramanian
, S. E.
Novick
, and R. K.
Bohn
, J. Mol. Spectrosc.
222
, 57
(2003
).21.
K.
Eibl
, R.
Kannengießer
, W.
Stahl
, H. V. L.
Nguyen
, and I.
Kleiner
, Mol. Phys.
114
, 3483
(2016
).22.
L.
Ferres
, W.
Stahl
, and H. V. L.
Nguyen
, J. Chem. Phys.
148
, 124304
(2018
).23.
A. J.
Shirar
, D. S.
Wilcox
, K. M.
Hotopp
, G. L.
Storck
, I.
Kleiner
, and B. C.
Dian
, J. Phys. Chem. A
114
, 12187
(2010
).24.
R.
Kannengießer
, S.
Klahm
, H. V. L.
Nguyen
, A.
Lüchow
, and W.
Stahl
, J. Chem. Phys.
141
, 204308
(2014
).25.
T.
Attig
, L. W.
Sutikdja
, R.
Kannengießer
, I.
Kleiner
, and W.
Stahl
, J. Mol. Spectrosc.
284-285
, 8
(2013
).26.
A. O.
Hernandez-Castillo
, C.
Abeysekera
, B. M.
Hays
, I.
Kleiner
, H. V. L.
Nguyen
, and T. S.
Zwier
, J. Mol. Spectrosc.
337
, 51
(2017
).27.
M. J.
Frisch
, G. W.
Trucks
, H. B.
Schlegel
, G. E.
Scuseria
, M. A.
Robb
, J. R.
Cheeseman
, G.
Scalmani
, V.
Barone
, B.
Mennucci
, G. A.
Petersson
, H.
Nakatsuji
, M.
Caricato
, X.
Li
, H. P.
Hratchian
, A. F.
Izmaylov
, J.
Bloino
, G.
Zheng
, J. L.
Sonnenberg
, M.
Hada
, M.
Ehara
, K.
Toyota
, R.
Fukuda
, J.
Hasegawa
, M.
Ishida
, T.
Nakajima
, Y.
Honda
, O.
Kitao
, H.
Nakai
, T.
Vreven
, J. A.
Montgomery
, Jr., J. E.
Peralta
, F.
Ogliaro
, M.
Bearpark
, J. J.
Heyd
, E.
Brothers
, K. N.
Kudin
, V. N.
Staroverov
, R.
Kobayashi
, J.
Normand
, K.
Raghavachari
, A.
Rendell
, J. C.
Burant
, S. S.
Iyengar
, J.
Tomasi
, M.
Cossi
, N.
Rega
, J. M.
Millam
, M.
Klene
, J. E.
Knox
, J. B.
Cross
, V.
Bakken
, C.
Adamo
, J.
Jaramillo
, R.
Gomperts
, R. E.
Stratmann
, O.
Yazyev
, A. J.
Austin
, R.
Cammi
, C.
Pomelli
, J. W.
Ochterski
, R. L.
Martin
, K.
Morokuma
, V. G.
Zakrzewski
, G. A.
Voth
, P.
Salvador
, J. J.
Dannenberg
, S.
Dapprich
, A. D.
Daniels
, O.
Farkas
, J. B.
Foresman
, J. V.
Ortiz
, J.
Cioslowski
, and D. J.
Fox
, gaussian 09, Revision A.02, Gaussian, Inc.
, Wallingford, CT
, 2009
.28.
J.-U.
Grabow
, W.
Stahl
, and H.
Dreizler
, Rev. Sci. Instrum.
67
, 4072
(1996
).29.
H.
Hartwig
and H.
Dreizler
, Z. Naturforsch., A
51
, 923
(1996
).30.
I.
Kleiner
and J. T.
Hougen
, J. Chem. Phys.
119
, 5505
(2003
).31.
E.
Herbst
, J. K.
Messer
, F. C.
De Lucia
, and P.
Helminger
, J. Mol. Spectrosc.
108
, 42
(1984
).32.
D.
Jelisavac
, D. C.
Cortés-Gómez
, H. V. L.
Nguyen
, L. W.
Sutikdja
, W.
Stahl
, and I.
Kleiner
, J. Mol. Spectrosc.
257
, 111
(2009
).33.
H. V. L.
Nguyen
, H.
Mouhib
, W.
Stahl
, and I.
Kleiner
, Mol. Phys.
108
, 763
(2010
).34.
H. V. L.
Nguyen
, A.
Jabri
, V.
Van
, and W.
Stahl
, J. Phys. Chem. A
118
, 12130
(2014
).35.
A.
Jabri
, V.
Van
, H. V. L.
Nguyen
, W.
Stahl
, and I.
Kleiner
, ChemPhysChem
17
, 2660
(2016
).© 2018 Author(s).
2018
Author(s)
You do not currently have access to this content.
