Search
Now showing items 1-10 of 559
Conformational and electronic study of N-acetyl-L-isoleucine-N-methylamide using DFT and IPCM calculations
(John Wiley & Sons Inc, 2006-12)
A conformational and electronic study on N-acetyl-L-isoleucine-N- methylamide was carried out. All side-chain as well as backbone conformations were explored for this compound. Multidimensional conformational analysis ...
Comparison of standard DFT and Hubbard-DFT methods in structural and electronic properties of TiO 2 polymorphs and H-titanate ultrathin sheets for DSSC application
(Elsevier Science, 2018-01-15)
The structural and electronic properties of several TiO 2 polymorphs and hydrogen titanate surfaces are modeled and studied by density functional theory (DFT). By implementing the Hubbard parameter “U” in our calculations ...
DFT calculations induced a regiochemical outcome revision of the Diels-Alder reaction between levoglucosenone and isoprene
(Pergamon-Elsevier Science Ltd, 2011-06)
An appealing inversion in the regiochemical outcome of Diels-Alder reactions between levoglucosenone (1) and its α-bromo derivative (5) with isoprene (2) was studied computationally. Based on different DFT calculations we ...
DFT study on the cycloreversion of thietane radical cations
(American Chemical Society, 2011-06)
The molecular mechanism of the cycloreversion (CR) of thietane radical cations has been analyzed in detail at the UB3LYP/6-31G* level of theory. Results have shown that the process takes place via a stepwise mechanism ...
In search for an optimal methodology to calculate the valence electron affinities of temporary anions
(Royal Society of Chemistry, 2009-08)
Recently, we have proposed an approach for finding the valence anion ground state, based on the stabilization exerted by a polar solvent; the methodology used standard DFT methods and relatively inexpensive basis sets and ...
New NMR investigation of [RuF 5 NO] 2− anion
(Elsevier Science Sa, 2018-05)
The 15N shift value is the main distinctive parameter to distinguish linear than angular MNO in transition metal nitrosyls by NMR spectroscopy. To get insight into the spectroscopic properties of a simple ruthenium-nitrosyl ...
Betanidin p KaPrediction Using DFT Methods
(American Chemical Society, 2020-06)
Betalains can be used in food, drugs, and cosmetic industries and have shown their bioactive potential. These properties are strongly influenced by pH and other physicochemical conditions. The pKa values for the polyprotic ...
Relevant p-hole tetrel bonding interactions in ethyl 2-triazolyl-2-oxoacetate derivatives: Hirshfeld surface analysis and DFT calculations
(Royal Society of Chemistry, 2020-06)
This manuscript reports the synthesis, spectroscopic and X-ray characterization of four triazole derivatives that include an α-ketoester functionality and two phenyl substituents. In particular ethyl 2-(4-(4-chlorophenyl ...
Role of hydrogen bonds and weak non-covalent interactions in the supramolecular assembly of 9-hydroxyeucaliptol: crystal structure, Hirshfeld surface analysis, and DFT calculations
(Springer, 2021-01-05)
The compound 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-9-ol (9-hydroxyeucaliptol) has been prepared and characterized by single-crystal X-ray diffraction analysis, infrared, Raman, and UV-visible spectroscopies. The molecular ...
Structural study and vibrational assignments of anticonvulsant topiramate by using dft calculations and two harmonic force fields
(AMG Transcend Association, 2020-09)
B3LYP/6-311++G** calculations have been combined with the scaled quantum mechanical force field (SQMFF) methodology to study structural and vibrational properties of anticonvulsant topiramate (TPM) agent. The 123 vibration ...