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Comparison of halogen bonding and van der Waals and π-π Inter-actions in 4,5-dibromo-2-hexyl-oxyphenol
(Wiley Blackwell Publishing, Inc, 2009-04)
The title compound, C12H16BrO2, is an inter-esting case of a simple organic mol-ecule making use of five different types of intra- and inter-molecular inter-actions (viz. conventional and nonconventional hydrogen bonds, ...
Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?
(Springer, 2013-05)
In this work, halogen bonding (XB) and hydrogen bonding (HB) complexes were studied with the aim of analyzing the variation of the total electronic energy density H(rb) with the interaction strengthening. The calculations ...
Graphene to fluorographene and fluorographane: A theoretical study
(2013-01-25)
We report here a fully reactive molecular dynamics study on the structural and dynamical aspects of the fluorination of graphene membranes (fluorographene). Our results show that fluorination tends to produce defective ...
Graphene to fluorographene and fluorographane: A theoretical study
(2013-01-25)
We report here a fully reactive molecular dynamics study on the structural and dynamical aspects of the fluorination of graphene membranes (fluorographene). Our results show that fluorination tends to produce defective ...
Computational evidence for intramolecular hydrogen bonding and nonbonding X center dot center dot center dot O interactions in 2 '-haloflavonols
(Beilstein-institutFrankfurt Am MainAlemanha, 2012)
Halogen...halogen contacts for the stabilization of a new polymorph of 9,10-dichloroanthracene
(Elsevier BVAmsterdam, 2014-02)
A new polymorph of 9,10-dichloroanthracene (9,10-DCA) namely as 'gama' form, was obtained. The crystal structure of the 'gama' polymorphic system showed an orthorhombic P212121 space group with a = 3.8957(2) Å, b = 15.9383(5) ...
Intermolecular perturbation in the self-assembly of melamine
(Springer, 2016-03)
A theoretical study has been conducted on a set of supramolecular complexes based on 1,3,5-triazine-2,4,6-triamine, or melamine (M), with cyanuric acid (CA), trithiocyanuric acid (TCA), and two mono-substituted derivatives ...