Ground States of Conjugated Molecules . X V . Bond Localization and Resonance Energies in Compounds Containing Nitrogen or Oxygen
نویسنده
چکیده
T he heats o f form ation o f, and bon d lengths in, a num ber o f classical conjugated m olecu les contain ing nitrogen or oxygen have been calculated by the m eth od o f part X II o f this series. T he results im ply th a t the b on d s in com poun ds o f th is type can be regarded as localized . U sin g the bon d energies deduced in th is w ay, resonance energies are calcu lated for a num ber o f arom atic, and potentia lly arom atic, com poun ds conta in ing nitrogen or
منابع مشابه
The effects of isomerism and side chain mutation on binding energy and NMR/NQR tensors of L-methionylasparagine and L-asparagylmethionine
Density functional theory methods(DFT) and natural bond orbital (NBO) analysis were used to investigate the effects of isomerism and side chain mutation at a microscopic level on the stability, binding energy and NMR/NQR tensors of structural isomers, L- methionylasparagine (Met-Asn) and L- asparagylmethionine (Asn-Met) in the gas phase. The results represented that the isomerism and side chain...
متن کاملTiO2/Graphene oxide nanocomposite as an ideal NO gas sensor: A density functional theory study
We performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped TiO2/Graphene oxide nanocomposites as the adsorbents for the removal of toxic NO molecules in the environment. We presented the most stable adsorption configurations and examined the interaction of NO molecule with these doped and undoped nanocomposites. It turns out...
متن کاملTiO2/Graphene oxide nanocomposite as an ideal NO gas sensor: A density functional theory study
We performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped TiO2/Graphene oxide nanocomposites as the adsorbents for the removal of toxic NO molecules in the environment. We presented the most stable adsorption configurations and examined the interaction of NO molecule with these doped and undoped nanocomposites. It turns out...
متن کاملKinetic Study of Reaction between Allyl Compounds of Mg and Ethylene: Computational Investigation
The reactions of propenyl magnesium halides with ethylene were studied using ab initio calculations. The structure of the transition state and the ground state were evaluated and obtained the structural properties, theoretical thermodynamic and kinetic data i.e. rate constants of the reactions. The methods used for calculations are RHF, B3LYP and MP2 with 6-31G* b...
متن کاملHighly Sensitive Detection of H2S Molecules Using a TiO2-Supported Au Overlayer Based Nanosensors: A Van Der Waals Corrected DFT Study
The adsorption of the H2S molecule on the undoped and N-doped TiO2 anatase supported Au nanoparticles were studied using density functional theory calculations. The adsorption of H2S on both Au and TiO2 sides of the nanoparticle was examined. On the TiO2 side, the fivefold coordinated titanium site was found to be the most favorable binding site, giving rise to the strong interaction of H2S wit...
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 2015