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 ...

The molecular structure of iridabenzene (C5 H5 Ir)(PH3 )3 was calculated by the B3LYP density functional model using LANL2DZ basis set for Ir and 6-31G(d) for other atoms. The results from natural bond orbital (NBO) analysis have provided new insights into Ir–ligand bonding, the hybridization of atoms and the electronic structure of the title molecule. The NBO calculations show that σ(Ir-C2) bo...

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...

To provide a new idea for drug design, a computational investigation is performed on chymase and its novel 1,4-diazepane-2,5-diones inhibitors that explores the crucial molecular features contributing to binding specificity. Molecular docking studies of inhibitors within the active site of chymase were carried out to rationalize the inhibitory properties of these compounds and understand their ...

Oxaliplatinium is an anticancer drug, used in chemotherapy. To investigate the oxaliplatinium structure based on frontier orbital analysis, thermodynamic analysis and natural bond orbital (NBO) theory is the main objective of the present research. The calculated HOMO and LUMO energies show that charge transfer occurs within molecule. The NBO charges, the values of electric dipole moment (µ) of ...

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...

The reactivity of the protonated and hydroxylated sphalerite (1 1 0) surface with xanthate was simulated using the density functional theory (DFT). The difference between the energy of the lowest unoccupied molecular orbital of the sphalerite surface and the energy of the highest occupied molecular orbital of xanthate (  was used to compare the reaction capability of xanthate with fresh and fun...

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...

接着剤分子を新たに設計する際には, 理論と実験の両面からその接着機構に関して考察することが重要である．本研究では,新規接着剤分子である2-メルカプトピリジル基(2MP基)をもつビニルモノマーについて，被着体表面との吸着状態を解析することを最終目的とした．同モノマーに対し密度汎関数法に基づいた第一原理量子力学計算を実行し,その分子軌道を算出した．2MP基の平衡反応(互変異性化反応)によって得られるチオール型とチオン型の電子状態を比較したところ，HOMOとLUMOの分子軌道の状態から，被着体表面と分子軌道を介して相互作用を起こすときはチオン型の方が優位であることが確認された．