Theoretical Aspects of Nonconventional Hydrogen Bonds in the Complexes of Aldehydes and Hydrogen Chalcogenides.

Hydrogen bonds (H-bonds) in the complexes between aldehydes and hydrogen chalcogenides, XCHO...

A new diterpenoid from the leaves of .

A new diterpenoid, phyllane C (), along with three known compounds, ovoideal E (), spruceanol (), and fluacinoid B () were isolated from the leaves of growing in Thailand. The structures were determined by analysis of their MS and NMR data as well as by comparison with literature values. DFT-NMR chemical shift calculations and subsequent DP4/DP4+ probability methods were applied to define the relative configuration of .

Growth Pattern, Stability, and Properties of Complexes of CHOH and CO ( = 1-5) Molecules: A Theoretical Study.

This work is dedicated to theoretically investigate the formation process of CHOH···CO ( = 1-5) complexes and to shed light on the nature of interactions formed under the variation of CO concentration. It is found that CO molecules tend to locate around the polarized -OH group to interact with the lone pairs of the O atom. The interaction of ethanol with three CO molecules (CHOH···3CO) induces the most stable structure in the sequence considered.

A remarkable mixture of germanium with phosphorus and arsenic atoms making stable pentagonal hetero-prisms [M@GeE], E = P, As and M = Fe, Ru, Os.

A pentagonal hetero-prismatic structural motif was found for singly transition metal doped M@GeE clusters, where the transition metal atom is located at the centre of a (5/5) GeE prism in which Ge is mixed with either P or As atoms. Structural characterization indicates that each (5/5) GeE prism is established by joining of two GeE and GeE strings in a prismatic fashion rather than two Ge and E strings. Each string results from a remarkable mixture of Ge and E atoms and contains only one E-E connection due to the fact that Ge-E bonds are much stronger than E-E connections.