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Nuclear Fukui functions from nonintegral electron number calculations
(2007)
Numerical results for the nuclear Fukui function (NFF) based on a nonintegral number of electrons methodology (NIEM) are reported for a series of simple diatomic molecules. A comparison with those obtained from other ...
DFT-based investigation of the electronic structure of a double-stranded AC B-DNA dimmer at different levels of theory.
(2013-06-28)
Calculations of the electronic structure of a stacked dimmer sequence from the D-(GCAAACGTTTGC)2 B-DNA dodecamer resolved in a PDB file 1HQ7 are performed within density functional theory. Seeking to understand the minimum ...
A DFT analysis of the strain-induced regioselective[2+2]cycloaddition of benzyne possessing fused four-membered ring
(2005)
The regioselective [2+2] cycloaddition of a substituted benzyne possessing a fused four-membered ring to a ketene acetal has been theoretically studied. This cycloaddition presents a two-step mechanism that is initiated ...
Quantum chemistry simulation of the electronic properties in [Au(NH3)(2)]NO3 and [Au(NCH)(2)][AuCl4] extended unsupported complexes
(Taylor & Francis, 2020)
The understanding of closed-shell interactions has become of tremendous relevance in the ever-growing field of supramolecular chemistry. Here, we present a theoretical study in which we characterised the intermolecular ...
Vibrational and scaled quantum chemical study of O,O-dimethyl S-methylcarbamoylmethyl phosphorodithioate, dimethoate
(2012)
Infrared and Raman spectra of O,O-dimethyl S- methylcarbamoylmethylphosphorodithioate, dimethoate, have been recorded. Density functional theory, DFT, with the B3LYP functional was used for the optimization of the ground ...
Synthesis, characterization, spectroscopic properties and DFT study of a new pyridazinone family
(Elsevier, 2017)
Nitrogen compounds are widely investigated due to their pharmacological properties such as antihypertensive, antinociceptive, antibacterial, antifungal, analgesic, anticancer and inhibition activities and lately even as ...
Theoretical insights into the regioselectivity of a Pictet-Spengler reaction: transition state structures leading to salsolinol and isosalsolinol
(Wiley, 2017)
The mechanism of the cyclization step of the Pictet-Spengler reaction between acetaldehyde and dopamine to give salsolinol and isosalsolinol was studied computationally, using density functional theory. The preferential ...
SERS spectrum of gallic acid obtained from a modified silver colloid
(Elsevier, 2016)
Two different crystals of the gallic acid were microscopically separated from a p.a. commercial product. The Raman spectra analysis allowed distinguishing monomeric and dimeric structures. The vibrational wave numbers were ...
Conformer determination of stabilized triphenyl phosphonium acyl ylides by infrared spectroscopy
(2009)
Stretching frequencies of acyl groups of stabilized triphenyl phosphonium ylides with ester, keto or cyano groups depend in part on the orientations of the acyl groups, syn or anti, with respect to phosphorus. Frequencies ...
Infrared spectroscopy and ab initio computation in conformer determination of keto ester and diketo triphenylphosphonium ylides
(Elsevier, 2009)
For stabilized triphenylphosphonium keto ester ylides acyl stretching frequencies of the anti ester group from HF/6-31G(d) calculations fit experimental values with Scale Factor, SF = 0.866, as estimated earlier for the ...