N NQR and the Molecular Charge Topology in Coordinated Ammonia *
نویسندگان
چکیده
1 4 N N Q R spectra of [Co(NH 3 ) 6 ] • 3C1, [ C o ( N H 3 ) 5 C 0 3 ] • N 0 3 , [ Zn (NH 3 ) 4 ] • 2C1, [Zn (NH 3 ) 4 ] • (BF 4 ) 2 , and [Ag (NH 3 ) 4 ] • N 0 3 were obtained at 77 K . The results, analyzed by means of the topology of the charge distr ibut ion obtained from ab-initio M O calculations of free and of a model of coordinated N H 3 , showed that bonding to the metalion produces a strong decrease (Co^>Zn %Ag) in the N nonbonded density ("lone pair") and an increase in the bonded maxima found in the N H bond direction of the N valence shell.
منابع مشابه
A theoretical study on the adsorption behaviors of Ammonia molecule on N-doped TiO2 anatase nanoparticles: Applications to gas sensor devices
We have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and N-doped TiO2 anatase nanoparticles. We have geometrically optimized the constructed undoped and N-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. For TiO2 anatase nanoparticles, the binding site is preferentially located on...
متن کاملA theoretical study on the adsorption behaviors of Ammonia molecule on N-doped TiO2 anatase nanoparticles: Applications to gas sensor devices
We have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and N-doped TiO2 anatase nanoparticles. We have geometrically optimized the constructed undoped and N-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. For TiO2 anatase nanoparticles, the binding site is preferentially located on...
متن کاملThe Interaction of HCN Gas on the Surface of Pristine, Ga, N and GaN-Doped (4,4) Armchair Models of BPNTs: A Computational Approach
In this research, the interactions of HCN gas with pristine, Ga-, N- and GaN-doped of boron phosphide nanotube (BPNTs) were investigated by using density function theory (DFT). The structure, electrical and NQR parameters, quantum descriptors involving energy gap, global hardness, global softness, electrophilicity, electronic chemical potential and electronegativity were calculated. The adsorpt...
متن کاملExploration of the adsorption of caffeine molecule on the TiO2 nanostructures: A density functional theory study
The first principles were calculated to study the adsorption behaviors of caffeine molecules on the pristineand N-doped TiO2 anatase nanoparticles. Both oxygen and nitrogen in the caffeine molecule can reactstrongly with TiO2 nanoparticle. Thus, the binding sites were located on the oxygen or nitrogen atom ofthe caffeine, while the binding site of the TiO2 nanoparticle occurs ...
متن کاملTheoretical study of the interaction of harmful heroin molecule with N-doped TiO2 anatase nanoparticles
Density functional theory calculations were carried out to study the interaction of heroin molecule with pristine and N-dopedTiO2 anatase nanoparticles. The oxygen atom of heroin molecule was found to be the binding site on the heroin molecule. In contrast, the binding site of TiO2 nanoparticle was positioned over the fivefold coordinated titanium atoms. The results showed that the adsorption e...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2012