Abstract: Proton transfer and hydrogen bonding are two aspects
of the chemistry of hydrogen that respectively govern the behaviour
and structure of many molecules, both simple and complex. All the
theoretical enol and keto conformations of 1,3-diphenyl-1,3-
propandion known as dibenzoylmethane (DBM), have been
investigated by means of atoms in molecules (AIM) theory. It was
found that the most stable conformers are those stabilized by
hydrogen bridges.The aim of the present paper is a thorough
conformational analysis of DBM (with special attention on chelated
cis-enol conformers) in order to obtain detailed information on the
geometrical parameters, relative stabilities and rotational motion of
the phenyl groups. It is also important to estimate the barrier height
for ptoton transfer and hydrogen bond strength, which are the main
factors governing conformational stability.
Abstract: The present article comprises a theoretical study of
structures Performat radical (HCO3) with H2O molecule. We make
use of ab initio quantum chemical methods. Unrestricted Hartee-Fock
(UHF) with the basis set6-311+g(2df,2p) and density functional
theory (B3LYP) with the basis set 6-311+g(2df,2p) and also we done
atoms in molecules (AIM) theory for them. We have found four
stable geometries the PerformatRadical(HCO3) with H2O.