In the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-Benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using Density Functional Theory (DFT) in gas phase. The geometry of the title compound was optimized by B3LYP/6-311+G and B3LYP/6-311+G* methods and the experimental geometrical parameters of the title compo...

The scientific community is allocating more and more resources to space missions and astronomical observations dedicated to the search for life beyond Earth. This experimental endeavor needs to be backed by a theoretical framework aimed at defining universal criteria for the existence of life. With this aim in mind, we have explored which chemical and physical properties should be expected for ...

Gamma-ray irradiation of polypeptides as highly dispersed fluffs under oxygen leads to chemical degradation of the peptide bond with the remarkably high oxygen consumption of about one molecule per 2 ev of absorbed energy. A radical chain mechanism appears to be involved, and there is evidence that excited states of the polypeptide aggregate undergo chemical quenching by molecular oxygen.

A two-center three-electron 2c-3e bond (hemi-bond) is a non-classical chemical bond, and its existence has been supposed in radical cation clusters with lone pairs. Though the nature of the hemi-bond and its role in the reactivity of radical cations have attracted great interest, spectroscopic observations of hemi-bonded structures have been very scarce. In the present study, the presence of a ...

We present an application of the recently introduced Localized Pair Model (LPM) [Z. A. Zielinksi and J. K. Pearson, Comput. Theor. Chem., 2013, 1003, 7990] to characterize and quantify properties of the chemical bond in a series of substituted benzoic acid molecules. By computing interelectronic distribution functions for doubly-occupied Edmiston-Ruedenberg localized molecular orbitals (LMOs), ...

in this work, the first in the world of science, the focus was on the best angle of connection between carbon nanotubes and the most widely used group of antibiotics. while having the highest stability, in terms of energy, we have the best angle of to connect to the in vivo delivery of intraoperative antibiotic binding with carbon nanotubes not lost. it will never work in the world of science. ...

The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multireference approaches for this purpose, various diagnostic tools have been developed. In this work, we elaborate on our previous observation [J. Phys. Chem. Lett.2012, 3, 3129] that...

Theorems and corollaries are proved and relationships are derived for the atomic and bond moments of energy in molecules and solids or, in terms of graph theory, for the self-retuming walks SRWs that begin in graph vertexes and edges, respectively. Topological atomic charges, valencies, and bond orders are introduced by means of the limit distributions of the SRWs. A hierarchical system of topo...