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J Phys Chem A

Title:		Microwave Spectrum and Internal Rotations of Heptan-2-one: A Pheromone in the Gas Phase
Author(s):		Andresen M; Kleiner I; Schwell M; Stahl W; Nguyen HVL;
Address:		"Institute of Physical Chemistry , RWTH Aachen University , Landoltweg 2 , D-52074 Aachen , Germany. Institute Pierre Simon Laplace, CNRS UMR 7583, Universite Paris-Est Creteil (UPEC), Universite de Paris , Laboratoire Interuniversitaire des Systemes Atmospheriques (LISA) , 61 avenue du General de Gaulle , F-94010 Creteil , France"
Journal Title:		J Phys Chem A
Year:		2020
Volume:		20200207
Issue:		7
Page Number:		1353 - 1361
DOI:		10.1021/acs.jpca.9b11577
ISSN/ISBN:		1520-5215 (Electronic) 1089-5639 (Linking)
Abstract:		"The microwave spectrum of heptan-2-one (CH(3)COC(4)H(8)CH(3)) was recorded in the frequency range from 2 to 40 GHz using two molecular jet Fourier transform microwave spectrometers. The two energetically most favorable conformers could be identified and fitted with standard deviations close to measurement accuracy. The splittings arising from the internal rotations of two methyl groups, the acetyl methyl group CH(3)CO- and the pentyl methyl group -C(4)H(8)CH(3), could be resolved. The barriers to internal rotation of the acetyl methyl group are 185.666(14) and 233.418(32) cm(-1) for conformer I and II, respectively, and can be linked to their specific geometries. For the pentyl methyl group, the respective barrier heights are 982.22(86) and 979.2(21) cm(-1)"
Keywords:		Density Functional Theory Gases/chemistry Ketones/*chemistry *Microwaves Molecular Structure Pheromones/*chemistry Rotation;
Notes:		"MedlineAndresen, Maike Kleiner, Isabelle Schwell, Martin Stahl, Wolfgang Nguyen, Ha Vinh Lam eng 2020/01/28 J Phys Chem A. 2020 Feb 20; 124(7):1353-1361. doi: 10.1021/acs.jpca.9b11577. Epub 2020 Feb 7"