The energy of the frontier molecular orbitals and reactivity indices such as chemical potential, hardness, and electrophilicity of neutral and charged molecules have been investigated in aqueous solution using explicit model for the solvent with the sequential Monte Carlo/quantum mechanics methodology. The supermolecular structures of the solute-solvent system were generated by Monte Carlo simu...

To make sense of the marvelous electronic properties of the solid state, chemists must learn the language of solid-state physics, of band structures. An attempt is made here to demystify that language, drawing explicit parallels to well-known concepts in theoretical chemistry. To the joint search of physicists and chemists for understanding of the bonding in extended systems, the chemist brings...

Indole-3-carbinol (I3C) is a plant compound derived from glucosinolates, found in cruciferous vegetables. Researchers have indicated that I3C shows great promise as a cancer preventative and hormone-balancing agent. HyperChem 7.5 software was used for quantum mechanical calculations. The geometry optimization was carried out using Ab Initio method. QSAR parameters were generated with semi empir...

Organic (mono)radicals where the singly occupied molecular orbital (SOMO) is energetically below highest (HOMO) level have recently attracted much interest. A clear understanding of electronic factors that lead to this energetic SOMO/HOMO inversion (SHI) would be desirable aid rational design SHI radicals with high stability and other desired properties. The govern in known are studied computat...

UV-Vis measurements showed that the interaction of pseudohalide anions, A(-) (A(-) = N3(-), NCO(-), NCS(-)), with electrophilic bromocarbons, R-Br (R-Br = CBr4, CBr3NO2, CBr3CONH2, CBr3H, CBr3F, CBr3CN or C3Br2F6), in solution results in formation of [R-Br, A(-)] complexes. These associates are characterized by intense absorption bands in the 200-350 nm range showing distinct Mulliken correlati...

The unreported brucinium benzilate (BBA) crystal and Hirshfeld surface analysis indicated the influence of intramolecular hydrogen bonding network on structure. Protonation occurs at tertiary nitrogen as it is most basic site. protonated N-H+ proton was observed 7.08 ppm carbon COO- 178.41 ppm. Molecular electrostatic potential (MEP) studies showed electron-rich electron-deficient sites in mole...

The particle-particle random phase approximation (pp-RPA) is a promising method for studying charge transfer(CT) excitations. Through a detailed analysis on two-electron deficient systems, we show that the pp-RPA is always able to recover the long-distance asymptotic -1/R trend for CT excitations as a result of the concerted effect between orbital energies and the pp-RPA kernel. We also provide...

In the light of computational chemistry, based on morpholinium cation-based Ionic Liquid, their different types of physical, chemical, and biological properties is highlighted. The physical properties are evaluated through the Density Functional Theory (DFT) of Molecular Mechanics and also examine the chemical and biological properties. The difference between Highest Occupied Molecular Orbital ...

In a typical solitonic distribution, the soliton density is distributed over the entire moleculeand the present work shows how its density can be decomposed into solitonic and antisolitoniccomponents. It is found that there exists a unique electron as soliton over the anionicnanoconductor, while there are many other solitons and antisolitons. The solitonic states are furtherdecomposed to the ca...