نتایج جستجو برای: molecular dipole
تعداد نتایج: 656161 فیلتر نتایج به سال:
NBO analysis, hybrid density functional theory (B3LYP/6-311+G**) and ab initio molecular orbital (HF/6-311+G**) based methods were used to study the anomeric effects (AE), electrostatic interactions, dipole-dipole interactions and steric repulsion effects on the conformational properties of 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5) and 2-bromocyclohexa...
The experimentally observed high surface conductivity of hydrogenated diamond films is explained through ab initio results as well as model calculations based on the tight-binding molecular dynamics method. Our results support the previously reported experimental results indicating that the surface conductivity of the hydrogenated diamond surfaces is due to the surface adsorption of a H(3)O(+) ...
Aqueous solutions of mono, di, and triprotic acids were prepared with different molar percentages (say 10%, 20% and 30%). ammonium dihydrogen phosphate is gradually introduced in the aqueous solutions at different concentrations varied from 0.1M to 0.6M at 303K. Densities, viscosities, and velocity of sound of aqueous solutions are measured and they are used to evaluate the other parameters lik...
A DFT study of the electronic properties of ansa-titanocene dichloride is reported. Molecular orbital analysis, polarizability, hyperpolarizability, thermodynamic analysis and natural bond orbital (NBO) theory are the main aim of the present research. The computed structural parameters show a good agreement with the similar experimental results. The calculated HOMO and LUMO energies show that c...
The quantum-chemical calculations on the conformational properties of 2-flouro-2-oxo- 1,3,2-dioxaphosphorinane (1), 2-choloro-2-oxo-1,3,2-dioxaphosphorinane (2) and 2-bromo- 2-oxo-1,3,2-dioxaphosphorinane (3) have been investigated by means of ab initio molecular orbital (HF/6-311+G**) and hybrid density functional theory (B3LYP/6-311+G**) based methods and Natural Bond Orbital (NBO) interpreta...
The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...
Water is characterized by large molecular electric dipole moments and strong interactions between molecules; however, hydrogen bonds screen the dipole-dipole coupling and suppress the ferroelectric order. The situation changes drastically when water is confined: in this case ordering of the molecular dipoles has been predicted, but never unambiguously detected experimentally. In the present stu...
NBO analysis, hybrid density functional theory (B3LYP/6-311+G**) and ab initio molecular orbital (HF/6-311+G**) based methods were used to study the anomeric effects (AE), electrostatic interactions, dipole-dipole interactions and steric repulsion effects on the conformational properties of 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5) and 2-bromocyclohexa...
In this paper, we characterize the rotational dynamics and observe rotor-rotor interactions within a crystalline, three-dimensional array of dipolar molecular rotors. The rotating portion of each rotor molecule consists of a dipolar fluorine-substituted phenyl group. The phenyl rotors are connected by acetylene linkages to bulky triphenyl methyl groups which are held rigid in the crystal lattic...
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