density functional theorydirect dynamicsrate constantvariational transition‐state theoryA direct dynamics study was carried out for the multichannel reaction of CH(3)NHNH(2) with OH radical. Two stable Conformers (I, II) of CH(3)NHNH(2) are identified by the rotation of the -CH(3) group...
We examined a range of cubic Bi2B2O6O′ (B=Ti, Ru, Rh, Ir, Os, and Pt) pyrochlores with density functional theory (DFT) calculations and report the structu... BB Hinojosa,JC Nino,A Asthagiri - 《Physical Review B》 被引量: 18发表: 2008年 Phosphonium salts [Ph3AlkP] 2 + [Hg2...
we observed the relatively weak two main absorption peaks at 0.95 and 1.87 THz. The measured absorption spectrum is analyzed by density-functional theory calculations. The modes at 0.95 and 1.87 THz are assigned to the Pb-I vibrations of the inorganic components in the tetragonal phase. ...
官能团,是决定有机化合物的化学性质的原子或原子团。常见官能团包括羟基、羧基、醚键、醛基、羰基等。有机化学反应主要发生在官能团上,官能团对有机物的性质起决定作用,—X(X为卤原子,对于卤代烃来说,可以认为卤原子是其官能团,但有部分教材认为碳卤键为其官能团)、-OH、-CHO、-COOH、-NO₂、-SO₃H、...