Möbius aromaticity in [12]annulene: cis-trans isomerization via twist-coupled bond shifting

Density functional and coupled cluster calculations show that facile thermal configuration change in [12]annulene occurs via a twist-coupled bond-shifting mechanism. The transition state for this process is highly aromatic with M?bius topology. At the CCSD(T)/cc-pVDZ//BH&HLYP/6-311+G** level, the isomerization of tri-trans-[12]annulene 1a (CTCTCT) to its di-trans isomer 2 (CCCTCT) via such a mechanism has a barrier of 18.0 kcal/mol, in good agreement with earlier experiments. Two other aromatic M?bius bond-shifting transition states were located that result in configuration change for other [12]annulene conformers. This mechanism contrasts sharply with diradical configuration change for acyclic polyenes and with planar bond-shifting mechanisms generally assumed for annulenes. This constitutes evidence that neutral M?bius aromatic annulenes play a role in the dynamic processes of neutral [4n]annulenes.     

Primeness of the enveloping algebra of a Cartan type Lie superalgebra

We show that a primeness criterion for enveloping algebras of Lie superalgebras discovered by Bell is applicable to the Cartan type Lie superalgebras , even. Other algebras are considered but there are no definitive answers in these cases.

     

Single and double passage AFP NMR/ON studies of54MnNi

High resolution conventional AFP NMR/ON studies provide evidence for very small efg's of predominantly negative sign at the nucleus of the nominal S-state ion⁵⁴Mn in single crystal nickel when the applied field is paralled to the 111 direction. The form of the mid passage signals for opposing sweep directions indicates a unique efg super-imposed upon a random component of comparable magnitude. The advantages of a second analyzing sweep performed during spin lattice relaxation of a conventional post-passage AFP NMR/ON sweep are demonstrated.     

Searching of chemical structure data bases with parallel computer hardware

The use of two types of parallel computer hardware for increasing the efficiency of processing in chemical structure data bases is discussed. The distributed array processor can be used for the clustering of 2-D chemical structure data bases by using the Jarvis—Patrick clustering method and for the ranking of output in an experimental system for substructure searching in the 3-D macromolecules in the Protein Data Bank. The Inmos transputer can be used in the construction of PC-based systems for 2-D substructure searching and in the identification of the maximal substructures common to pairs of 3-D molecules.