scholarly journals Density functional investigation on the Reaction Mechanisms of Oxidative Activation of Dihydrogen by Osmium Oxide Cation in Gas Phase

2012 ◽  
Vol 70 (12) ◽  
pp. 1337
Author(s):  
Qiong Liu ◽  
Pei Wang ◽  
Ganbing Zhang
Keyword(s):  
Gas Phase ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Oxidative Activation ◽  
Osmium Oxide ◽  
Functional Investigation

Gas-phase COS activation by U+: Reaction mechanisms and bonding analysis

2017 ◽  
Vol 16 (02) ◽  
pp. 1750010
Author(s):  
Lidan Zhang ◽  
Jiguang Du ◽  
Gang Jiang
Keyword(s):  
Gas Phase ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Main Product ◽  
Natural Bond Orbital ◽  
Experimental Result ◽  
Phase Reaction ◽  
Functional Theory ◽  
Energy Profiles ◽  
Bonding Properties

Density functional theory (DFT) calculations were used to investigate the gas phase reaction of U[Formula: see text] with COS to produce US[Formula: see text]CO and UO[Formula: see text]CS. It is shown that the two reactions are exothermic and the formation of UO[Formula: see text]CS has the lower energy barrier which agrees with the experimental result that UO[Formula: see text] is the main product. The reaction mechanisms and the potential energy profiles (CPEPs) considering different spin states were presented in detail. Diverse analyses including atoms in molecules, natural bond orbital were used to study the bonding properties of all the involved species.

scholarly journals Helical Compounds Forming Gas-Phase Dimers: A Dispersion-corrected Density Functional Investigation

2011 ◽  
Vol 32 (4) ◽  
pp. 1231-1236
Author(s):  
Pornthip Tongying ◽  
Thanasat Sooksimuang ◽  
Yuthana Tantirungrotechai
Keyword(s):  
Gas Phase ◽  
Density Functional ◽  
Functional Investigation

Intrinsic Stacking Interactions of Natural and Artificial Nucleobases

2019 ◽  
Author(s):  
Drew P. Harding ◽  
Laura J. Kingsley ◽  
Glen Spraggon ◽  
Steven Wheeler
Keyword(s):  
Gas Phase ◽  
Electrostatic Interactions ◽  
Density Functional ◽  
Molecular Descriptors ◽  
Stacking Interactions ◽  
Interaction Energies ◽  
Functional Theory ◽  
Binding Partner ◽  
Heavy Atoms ◽  
Wide Range

The intrinsic (gas-phase) stacking energies of natural and artificial nucleobases were explored using density functional theory (DFT) and correlated ab initio methods. Ranking the stacking strength of natural nucleobase dimers revealed a preference in binding partner similar to that seen from experiments, namely G > C > A > T > U. Decomposition of these interaction energies using symmetry-adapted perturbation theory (SAPT) showed that these dispersion dominated interactions are modulated by electrostatics. Artificial nucleobases showed a similar stacking preference for natural nucleobases and were also modulated by electrostatic interactions. A robust predictive multivariate model was developed that quantitively predicts the maximum stacking interaction between natural and a wide range of artificial nucleobases using molecular descriptors based on computed electrostatic potentials (ESPs) and the number of heavy atoms. This model should find utility in designing artificial nucleobase analogs that exhibit stacking interactions comparable to those of natural nucleobases. Further analysis of the descriptors in this model unveil the origin of superior stacking abilities of certain nucleobases, including cytosine and guanine.

Investigation of Adsorption Effect of Carbon Monoxide on Coniine: A DFT Study

2021 ◽  
Vol 17 ◽  
Author(s):  
Siyamak Shahab ◽  
Masoome Sheikhi ◽  
Mehrnoosh Khaleghian ◽  
Marina Murashko ◽  
Mahin Ahmadianarog ◽  
...  
Keyword(s):  
Carbon Monoxide ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Gap ◽  
Adsorption Effect ◽  
Chemical Shift Tensors ◽  
Solvent Water ◽  
Donor And Acceptor ◽  
Before And After ◽  
Electron Donor And Acceptor

: For the first time in the present study, the non-bonded interaction of the Coniine (C8H17N) with carbon monoxide (CO) was investigated by density functional theory (DFT/M062X/6-311+G*) in the gas phase and solvent water. The adsorption of the CO over C8H17N was affected on the electronic properties such as EHOMO, ELUMO, the energy gap between LUMO and HOMO, global hardness. Furthermore, chemical shift tensors and natural charge of the C8H17N and complex C8H17N/CO were determined and discussed. According to the natural bond orbital (NBO) results, the molecule C8H17N and CO play as both electron donor and acceptor at the complex C8H17N/CO in the gas phase and solvent water. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in two molecules C8H17N and CO. We have also investigated the charge distribution for the complex C8H17N/CO by molecular electrostatic potential (MEP) calculations using the M062X/6-311+G* level of theory. The electronic spectra of the C8H17N and complex C8H17N/CO were calculated by time dependent DFT (TD-DFT) for investigation of the maximum wavelength value of the C8H17N before and after the non-bonded interaction with the CO in the gas phase and solvent water. Therefore, C8H17N can be used as strong absorbers for air purification and reduce environmental pollution.

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