Vibrational and conformational analysis of n-propylamine by means of i.r. spectroscopy and ab initio MO calculations |
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| Affiliation: | 1. Department of Physics, Government Arts College (Autonomous), Kumbakonam, India, 612 002, (Affiliated to Bharathidasan University, Tiruchirappalli);2. Department of Physics, Meenakshi Chandrasekaran College of Arts and Science, Pattukkottai, Thanjavur, Tamil Nadu, India, 614626, (Affiliated to Bharathidasan University, Tiruchirappalli);3. Department of Physics, M.R. Government Arts College, Mannargudi, India, 614 001, (Affiliated to Bharathidasan University, Tiruchirappalli);1. School of Materials Science & Engineering, Central South University, Hunan 410083, China;2. State Key Laboratory of Powder Metallurgy, Central South University, Hunan 410083, China;1. Chair of Applied Dynamics, University of Erlangen-Nuremberg, Haberstrasse 1, 91058 Erlangen, Germany;2. Division of Biosciences, SLAC National Accelerator Laboratory, Stanford University, 2575 Sand Hill Road, Menlo Park, CA 94025, USA;1. Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wrocław, Poland;2. Laboratoire de Physique des Matériaux, Faculté des Sciences de Sfax, Université de Sfax, B.P. 1171, 3000, Sfax, Tunisia;3. University of Liège, SUPRATECS, Department of Electrical Engineering & Computer Science, Liège, Belgium;1. Dipartimento di Scienze Molecolari e Nanosistemi, Università Ca’ Foscari Venezia, Via Torino 155, 30172 Mestre (VE), Italy;2. LAboratoire de Mathématiques et PhySique (LAMPS), Université de Perpignan Via Domitia, 52 Avenue Paul Alduy, 66860 Perpignan Cedex, France |
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| Abstract: | The gas-phase i.r. absorption spectra of normal and amino-deuterated n-propylamine were observed. Most of the observed bands were assigned with the help of ab initio MO calculations for the normal frequencies. The ab initio force constants were scaled to fit the observed spectrum by a least squares method. The existence of five rotational isomers is suggested from an analysis of the NH2 wagging and torsion bands. The gauche-conformers about the CN axis are found to occupy about 70 % of all n-propylamine molecules, and the gauche-conformers about the CC axis are found to be more abundant than the trans-conformers. |
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