Using natural bond orbital theory, aromatic stabilisation energies (NBO-ASEs) were calculated for neutral and cationic monoheterocyclic three-membered rings C2H2X(R)n (X = group 14-17 elements of rows 3-5; R F, H or SiH3; n 0-2). Generally, there was a decrease in the (anti)aromatic nature molecule moving down as either stabilizing overlap (aromaticity) destabilising interactions (antiaromatici...

In this paper, the quantum chemistry calculations related to the structural parameter of the three anions and the resulting complexes with glycine and alanine have been performed. The calculations were carried out using the HF and DFT method and in the base series 6-31G *. Natural Transplantation Orbital (NBO), hybrid capacity for bindings and is obtained. The ratio of the internal electrons, V...

The effect of interactions of various Ia and IIa cations with two positions of the adenine-thymine (A−T) and guanine-cytosine (G−C) base pairs on the geometries and individual hydrogen bond (HB) energies have been investigated by using the atoms in molecules (AIM) method at the B3LYP/6-311++G(d,p) level of theory. The cations that possess higher charge/radius (q/rad) ratio make higher changes o...

the effect of interactions of various ia and iia cations with two positions of the adenine-thymine (a−t) and guanine-cytosine (g−c) base pairs on the geometries and individual hydrogen bond (hb) energies have been investigated by using the atoms in molecules (aim) method at the b3lyp/6-311++g(d,p) level of theory. the cations that possess higher charge/radius (q/rad) ratio make higher changes o...

The conformational and structural properties of the inhalational anesthetic isoflurane (1-chloro-2,2,2-trifluoroethyl difluoromethyl ether) have been probed in a supersonic jet expansion using Fourier-transform microwave (FT-MW) spectroscopy. Two conformers of the isolated molecule were identified from the rotational spectrum of the parent and several (37)Cl and (13)C isotopologues detected in ...

A new methodology to obtain reactivity indices has been defined. This is based on reactivity functions such as the Fukui function or the dual descriptor and makes it possible to project the information of reactivity functions over molecular orbitals instead of the atoms of the molecule (atomic reactivity indices). The methodology focuses on the molecule's natural bond orbitals (bond reactivity ...

The proposed study concerns the inclusion complexation of dimethoate (DMT) in β-cyclodextrin (β-CD) molecule cage using a 1:1 stoichiometry. interactions between DMT and β-CD were evaluated PM7 DFT water gas, CAMB3LYP functional 6-31G(d,p) basis set. All approaches agree with optimal 3D structure, which includes full cavity. Complexation, LUMO, HOMO energies computed. natural bond orbital (NBO)...

Ionic liquids (IL) and hydrogen bonding (H-bonding) are two diverse fields for which there is a developing recognition of significant overlap. Doubly ionic H-bonds occur when a H-bond forms between a cation and anion, and are a key feature of ILs. Doubly ionic H-bonds represent a wide area of H-bonding which has yet to be fully recognised, characterised or explored. H-bonds in ILs (both protic ...

Current research is moving towards iron and ammonia elimination from groundwater. Here, we are using a poly acrylic–poly acrylamide hydrogel that grafted with 3-chloroaniline. This copolymer was synthesized by addition polymerization technique. The effects of agitation time, dosage adsorbent temperature on the removal process sensitivity were investigated. described experientially theoretically...

The Density of State and the Natural Bond Orbital calculations were carried out to study theoxidation of CO on Au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to change in energy,density of state and its thermodynamic properties. We calculated the energy band gap between thehighest occupied...