Hydrogen storage capacity of Si-coated B80 fullerene was investigated based on density functional theory calculations within local density approximation and generalized gradient approximation. It is found that Si atom prefer to be attached above the center of pentagon with a binding energy of -5.78 eV. It is inferred that this binding is due to the charge transfer between the Si atom and B80 ca...

The main interaction between pyridine and zeolites leads to form a hydrogen bond between the N atom of pyridine and OH groups of zeolites. The present work reports a theoretical study about the structural, vibrational and topological properties of the charge distribution of the molecular complexes between pyridine and a series of acids sites of zeolites. The calculated structural parameters...

In the title compound, C(11)H(14)N(2)O(5)S, the amide O atom acts as a hydrogen-bond acceptor from a carboxyl-ate O atom and a secondary amino N atom. In addition, one of the sulfonyl O atoms and the carbonyl O atom of the carboxyl group also form hydrogen bonds with the primary amido N atom. These intermolecular hydrogen-bonding inter-actions give rise to a layer structure, with the layers par...

In the title compound, C(10)H(12)N(2)O(5)S, one of the sulfonyl O atoms is hydrogen bonded to the amido N atom of an adjacent mol-ecule. There is also a weak hydrogen-bonding inter-action between the other sulfonyl O atom and the secondary amino N atom. In addition, the amido O atom is also hydrogen bonded to a carboxyl O atom. These hydrogen-bonding inter-actions give rise to a layer structure...

The stereochemistry of the hydrogen elimination that occurs during the formation of the Delta(4)- and Delta(2)'-double bonds of abscisic acid has been determined from the (14)C/(3)H ratios in abscisic acid biosynthesized by avocado fruit from [2-(14)C,(2R)-2-(3)H(1)]-, [2-(14)C,(2S)-2-(3)H(1)]- and [2-(14)C,(5S)-5-(3)H(1)]-mevalonate. Setting the (14)C/(3)H ratio at 3:3 for [2-(14)C,(2R)-2-(3)H...