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- W2012165708 abstract "Abstract The gas-phase conformation of the title compound (1) is discussed in reference to its photoelectron spectrum. The experimental lone-pair/lone-pair splitting (0.51 eV), when compared with that of similar diamines and with the results of three sets of MO calculations (MINDO/3, MNDO and STO-3G), leads to the conclusion that 1 exists in the chair-chair conformation. A remarkable sensitivity of the calculations to slight changes in the geometry is noted, and it is suggested that calculations of this type must include geometry-optimization. The question of through-space vs through-bond inteaction of the nitrogen lone pairs was explored by performing MNDO calculations in which the N-N resonance integrals were set to zero. These calculations indicate that in the chair-chair conformation the N-N interaction is mainly through-space. The 13CNMR and Ni(acac)2-induced 13C shifts of 1 are discussed." @default.
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- W2012165708 date "1981-01-01" @default.
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- W2012165708 title "The gas-phase conformation of 3,7-dimethyl-3,7-diazabicyclo[3.3.1]nonane" @default.
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- W2012165708 doi "https://doi.org/10.1016/s0040-4020(01)97933-5" @default.
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