The molecular structure of chloromethylphosphine, CClH 2 PH 2, as determined by gas-phase electron diffraction and ab initio computations

…, HE Robertson, AJ Downs, TM Greene…

Index: Brain, Paul T.; Rankin, David W. H.; Robertson, Heather E.; Downs, Anthony J.; Greene, Tim M.; et al. Journal of Molecular Structure, 1995 , vol. 352, p. 135 - 144

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Citation Number: 5

Abstract

The gas-phase structure of chloromethylphosphine, CClH2PH2, has been determined by electron diffraction employing constraints derived from ab initio computations at the CISD (fc) 6− 31+ G∗∗ level. At 293K, the compound exists in two conformations, anti and gauche (phosphorus lone pair relative to the C Cl bond); the mole fraction of the gauche conformer is 0.22 (5). Important experimental structural parameters (rg/pm,∠ α/deg) for the anti and ...

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