Structure and conformation of 1-Bromopropane: A gas-phase electron-diffraction investigation using microwave-spectroscopy data and results from ab initio calculations as constraints

Hagen, Kolbjørn; Stølevik, Reidar

doi:10.1007/bf02286445

Cited by 7 publications

(2 citation statements)

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“…Thus Morino and Kuchitsu studied, by electron diffraction spectroscopy, the conformation of 1-propyl chloride, CH 3 CH 2 CH 2 Cl, and found that the gauche conformer is favored, though slightly. 8,94 Hirota obtained a similar result for 1-propyl fluoride, CH 3 CH 2 CH 2 F. 9 Similar conclusions were reported by far-infrared and low-frequency Raman, 95 electron diffraction, 96 FT-IR, 97 and X-ray photoelectron spectroscopy. 90 In every case, the gauche conformation has been found to be preferred.…”

Section: Conformation Of Alkyl Halidessupporting

confidence: 62%

Relevance of Weak Hydrogen Bonds in the Conformation of Organic Compounds and Bioconjugates: Evidence from Recent Experimental Data and High-Levelab InitioMO Calculations

2010

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Section: Conformation Of Alkyl Halidessupporting

confidence: 62%

Relevance of Weak Hydrogen Bonds in the Conformation of Organic Compounds and Bioconjugates: Evidence from Recent Experimental Data and High-Levelab InitioMO Calculations

2010

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“…Examples of the former were aniline [23], ethynylbenzene [24], tetramethylsilane [25], and pbis(trimethylsilyl)benzene [26]. Examples of the more complicated structures were octamethylcyclotetrasilane [27], 1-bromopropane [28], 1-chlorobutane, 1-bromobut ane, and 1-iodobutane [29], 1,2,4,5-tetracyanobenzene [30], tert-butylazide [31], some cyclic nitramines [32], 1,3,5-tris(trimethylstannyl)benzene [33], tris(pyrazol-1-yl)-s-triazine [34], and 1,1-dimethylsilacyclopentene-3,4-oxide [35]. The growing literature even in such a relatively small field as gas-phase electron diffraction necessitated a database [36] to help making structural information available for potential users.…”

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confidence: 99%

Looking Back and Ahead: Gas-Phase Electron Diffraction at 75

Hargittai

2005

Struct Chem

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At 75, gas-phase electron diffraction is still the method of choice for selected problems in molecular structure determination. It works best when being applied with other techniques in a concerted way.KEY WORDS: Gas-phase electron diffraction; molecular structure.The first paper describing gas-phase electron diffraction appeared in 1930; its authors were Herman F. Mark and Raimund Wierl [1]. Mark was a chemist who later became famous for his pioneering polymer studies and Wierl was a physicist, who died young. The origins of the new technique for the determination of molecular structure go back to the 1910s and 20s. Peter Debye as early as 1915 demonstrated that X-rays scattered by a gaseous sample of carbon tetrachloride formed a diffraction pattern [2]. Then Louis de Broglie concluded the wave-particle duality of fast-moving particles, and the experimental verification on solids was given by Davisson and Germer for slow electrons [3] and by Thomson for fast electrons [4]. The very first gas-phase electron diffraction experiment [1] was carried out on carbon tetrachloride vapor; it used 45-kV electrons and an exposure time of a tenth of a second! In a straightforward way, Mark and Wierl determined the C Cl interatomic distance from the electron diffraction pattern, which was orders of magnitude quicker to produce, and it was less diffuse and of higher contrast than the X-ray diffraction patterns [5].A new technique for molecular structure determination was born, which has been around ever since. From 1930, it has played an important role in accumulating structural data and in developing qualitative and quantitative models and theories of structure and bonding. Numerous references to electron diffraction struc-

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Ab Initio calculations of the stabilization energies of the conformational and the structural isomers of C₃H₇X where X = F, Cl, and Br

2002

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HF, MP2, and B3LYP calculations with different basis sets have been used in the computation of the stabilization energies of C(3)H(7)X isomers, where X is F, Cl, and Br. The experimental stabilization energies of the structural isomers of C(3)H(7)Cl and C(3)H(7)Br have been reproduced via B3LYP calculations. However, the calculated stabilization energies of fluoropropane isomers from their reported enthalpies of formation have been reproduced in all methods of calculations in present work. The experimental relative stabilities of the gauche conformers of 1-fluoro-, 1-chloro-, and 1-bromopropanes have been also reproduced via some of the used calculations in the present work. The effect of the geminal interactions on X atomic charges and on the C-X and C-C bond lengths in halopropane isomers are also discussed.

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Structure and conformation of 1-Bromopropane: A gas-phase electron-diffraction investigation using microwave-spectroscopy data and results from ab initio calculations as constraints

Abstract: 1-Bromopropane has been studied by gas-phase electron diffraction (ED) at 24~ Earlier published values for rotational constants from microwave spectroscopy (MW), together with results from ab initio molecular-orbital calculations, have been included in the ED analysis.

Cited by 7 publications

References 18 publications

Relevance of Weak Hydrogen Bonds in the Conformation of Organic Compounds and Bioconjugates: Evidence from Recent Experimental Data and High-Levelab InitioMO Calculations

Relevance of Weak Hydrogen Bonds in the Conformation of Organic Compounds and Bioconjugates: Evidence from Recent Experimental Data and High-Levelab InitioMO Calculations

Looking Back and Ahead: Gas-Phase Electron Diffraction at 75

Ab Initio calculations of the stabilization energies of the conformational and the structural isomers of C₃H₇X where X = F, Cl, and Br

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Structure and conformation of 1-Bromopropane: A gas-phase electron-diffraction investigation using microwave-spectroscopy data and results from ab initio calculations as constraints

Abstract: 1-Bromopropane has been studied by gas-phase electron diffraction (ED) at 24~ Earlier published values for rotational constants from microwave spectroscopy (MW), together with results from ab initio molecular-orbital calculations, have been included in the ED analysis.

Cited by 7 publications

References 18 publications

Relevance of Weak Hydrogen Bonds in the Conformation of Organic Compounds and Bioconjugates: Evidence from Recent Experimental Data and High-Levelab InitioMO Calculations

Relevance of Weak Hydrogen Bonds in the Conformation of Organic Compounds and Bioconjugates: Evidence from Recent Experimental Data and High-Levelab InitioMO Calculations

Looking Back and Ahead: Gas-Phase Electron Diffraction at 75

Ab Initio calculations of the stabilization energies of the conformational and the structural isomers of C3H7X where X = F, Cl, and Br

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Ab Initio calculations of the stabilization energies of the conformational and the structural isomers of C₃H₇X where X = F, Cl, and Br