Abstract
The semiempirical computational method MNDO (modified neglect of diatomic overlap) has been used to calculate the stable conformations and the electronic properties of each of the five possible monoboro-analogs of the acetylcholine cation, ACH + . The thermodynamically most stable analog was determined to be (CH 3 ) 3 NBH 2 CH 2 OC(O)CH 3 , the 5-boro-analog, 5, not the commercially-available isomer (7-boroacetylcholine, H 3 BN(CH 3 ) 2 CH 2 H 2 OC(O)CH 3 , 7)
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