Journal of Physical Chemistry, Vol.98, No.20, 5234-5239, 1994
On the Question of Y-Aromaticity for Trimethylenemethane Dianion and Its Counterionic Stabilized Form, Triaminoammonia Dication, and Mixed Boron/Nitrogen Analogs
Conformational preferences for trimethylenemethane (TMM) dianion, Li(2)TMM, and triaminoammonia (TAA) dication have been studied. Their energies relative their nonbranched analogues have been studied. The six-pi-electron B-(NH2)(3) and the two-pi-electron N-(BH2)(3) have been studied, and energy comparisons done by isodesmic reaction schemes involving BH(NH2)(2), NH(BH2)(2), and BH2NH2. For the hydrocarbon species, the G2 level has been applied; other calculations are based upon HF(6-31G*) and MP2(6-31G*) data.
Keywords:MOLECULAR-STRUCTURE;ORBITAL PHASE;DELOCALIZATION;CONJUGATION;AMINOBORANE;SPECTRUM;CHARGES;PAIRS;ION