the energy minima of systems made of an alanine molecule, a lithium cation and a various number of watermolecules have been determined with the help of quantum mechanical computations at the b3lyp densityfunctional theory level of computation and the standard 6-311++g (d,p) basis set. several structures, close inenergy are found and the presence of one or two water molecules around the cation m...

the structure of n,n'-bis(2-hydroxybenzylidene)-2,2-dimethyl-1,3-propanediamine, c19h22n2o2, has been studied at low temperature (120k) by means of single-crystal x-ray diffraction. solving the structure shows an orthorhombic unit cell, with p212121 space group, z = 4, a = 6.1046 (4) å, b = 15.8349 (11)å, c = 17.2898 (12) å and v = 1671.3 (2) å3. there are two relatively strong hydrogen bonds (...