A touch of lavender: gas-phase structure and dynamics of the monoterpene linalool validated by microwave spectroscopy

被引：32

作者：

Ha Vinh Lam Nguyen ^{[1
,2
]}

Mouhib, Halima ^{[1
]}

Klahm, Sebastian ^{[1
]}

Stahl, Wolfgang ^{[1
]}

Kleiner, Isabelle ^{[2
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Phys Chem, D-52074 Aachen, Germany

[2] Univ Paris Est & Paris Diderot, CNRS, LISA, UMR 7583, F-94010 Creteil, France

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2013年 / 15卷 / 25期

关键词：

SPECTRUM; CONFORMATIONS; ACETATE;

D O I：

10.1039/c3cp50271f

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The microwave spectrum of linalool, an acyclic monoterpene, was recorded for the first time in the range from 9 to 16 GHz. The only conformer observed under molecular beam conditions was assigned. Fitting the rotational spectrum with two different programs treating internal rotation yielded the rotational constants A = 1.64674020(46) GHz, B = 0.68219862(16) GHz, C = 0.61875100(20) GHz, and the centrifugal distortion constants. The standard deviation of the fit was close to experimental accuracy. A-E splittings due to the internal rotation of one methyl group could be resolved and the internal rotation barrier was determined to be 400.20(64) cm(-1). The results from microwave spectroscopy were used to validate the molecular geometry obtained from quantum chemical calculations.

引用

页码：10012 / 10018

页数：7

共 29 条

[1] Gas-phase tropospheric chemistry of biogenic volatile organic compounds: a review [J].

Atkinson, R ;

Arey, J .

ATMOSPHERIC ENVIRONMENT, 2003, 37 :S197-S219

[2] Terpenes in the gas phase: The structural conformation of S-(-)-perillaldehyde investigated by microwave spectroscopy and quantum chemical calculations [J].

Aviles Moreno, Juan Ramon ;

Partal Urena, Francisco ;

Lopez Gonzalez, Juan Jesus ;

Huet, Therese R. .

CHEMICAL PHYSICS LETTERS, 2009, 473 (1-3) :17-20

[3] The microwave spectrum of 1-chloro-2-methylpropene [J].

Bruhn, T ;

Stahl, W .

JOURNAL OF MOLECULAR SPECTROSCOPY, 2000, 202 (02) :272-280

[4] Competing hydrogen bonding in methoxyphenols: The rotational spectrum of o-vanillin [J].

Cocinero, Emilio J. ;

Lesarri, Alberto ;

Ecija, Patricia ;

Basterretxea, Francisco ;

Fernandez, Jose A. ;

Castano, Fernando .

JOURNAL OF MOLECULAR SPECTROSCOPY, 2011, 267 (1-2) :112-117

[5] Conformational equilibria in vanillin and ethylvanillin [J].

Cocinero, Emilio J. ;

Lesarri, Alberto ;

Ecija, Patricia ;

Grabow, Jens-Uwe ;

Fernandez, Jose A. ;

Castano, Fernando .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (39) :12486-12493

[6]

DREIZLER H, 1961, Z NATURFORSCH PT A, V16, P1354

[7]

Finlayson-Pitts B.J., 2000, Chemistry of the Upper and Lower Atmosphere: Theory, Experiments, and Applications, Vfirst

[8]

Frisch M. J., 2016, Gaussian 03 Revision B.03

[9] A multioctave coaxially oriented beam-resonator arrangement Fourier-transform microwave spectrometer [J].

Grabow, JU ;

Stahl, W ;

Dreizler, H .

REVIEW OF SCIENTIFIC INSTRUMENTS, 1996, 67 (12) :4072-4084

[10] Microwave survey of the conformational landscape exhibited by the propeller molecule triethyl amine [J].

Ha Vinh Lam Nguyen ;

Kannengieer, Raphaela ;

Stahl, Wolfgang .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (33) :11753-11758

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