In order to settle the issue of equivalence or non-equivalence of the two lone pairs of electrons on oxygen atom in water molecule, a quantum chemical study of the dipole correlation of the electronic structure of the molecule as a function of conformations generated following the normal modes of vibrations between the two extreme conformations, C2v (∠HOH at 90o) and D∝h (∠HOH at 180o), includi...

The chemistry of post transition metals is dominated by the group oxidation state N and a lower N-2 oxidation state, which is associated with occupation of a metal s(2) lone pair, as found in compounds of Tl(I), Pb(II) and Bi(III). The preference of these cations for non-centrosymmetric coordination environments has previously been rationalised in terms of direct hybridisation of metal s and p ...

Two molecules of a laterally non-symmetric aza cryptand have been attached to 9,10-dimethylanthracene to obtain a multi-receptor fluorescent signalling system in the “receptor–spacer–fluorophore–spacer–receptor” format. In the absence of a metal ion, weak fluorescence is observed upon excitation of the anthryl group owing to efficient photo-induced electron transfer (PET) of the lone pair of N ...

Approximate ab initio molecular orbital methods are used to examine the structural and electronic properties of oxymorphone. The most stable conformation of the molecule is found to include an intramolecular hydrogen bond between the C-14 hydroxyl group and the nitrogen atom in agreement with available experimental data. The total molecular electron density is transformed to a set of localized ...

For example, in the self-ionization of water we see that two water molecules collide to react and form a hydroxide ion and a hydronium ion. Each reaction begins first by an electrostatic attraction between an electron rich and an electron poor region of the reactants. Hydrogen bonding occurs between the electron deficient hydrogen of one water molecule with the electron rich oxygen of another w...

The study of electronic topology in very subtle phase transitions allows us to understand the physical chemical interactions involved. Here, we correlate changes internal compressibility with lone electron pair interactions.

The molecular structure of Cyclophosphamide (N, N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide is the anti cancer drug and used to treat cancer and immune diseases) and SWCNTswere calculated by the B3LYP density functional model with 6-311G* basis set with Gaussian 09program. The nanotube used in this study, includes 120 C atoms (5, 5) type. The NBO analysisshowed there is a hyperco...