Probing C-H⋯N interaction in acetylene-benzonitrile complex using matrix isolation infrared spectroscopy and DFT computations
Sign Up to like & getrecommendations! Published in 2017 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2016.11.019
Abstract: Abstract Hydrogen-bonded complexes of acetylene (C 2 H 2 ) and the benzonitrile (C 6 H 5 CN) have been investigated using matrix isolation infrared spectroscopy and DFT computations. The structure of the complexes and… read more here.
Keywords: matrix isolation; dft computations; spectroscopy; using matrix ... See more keywords
Corrosion inhibition efficiency of some phosphoramide derivatives: DFT computations and MD simulations
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DOI: 10.1016/j.molliq.2019.111409
Abstract: Abstract The structural and electronic characteristics of some phosphoramide derivatives with the general formula 4-X-C6H4-C(O)-NH-P(O)(OCH3)2 where X = H, F, Cl, Br, CH3, CF3, CCl3 and CBr3 as well as their H-bonded structures with HCl were investigated… read more here.
Keywords: dft computations; anticorrosion; corrosion inhibition; corrosion ... See more keywords
DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers
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DOI: 10.1515/psr-2017-0184
Abstract: Abstract The performance of ab initio and density functional theory (DFT) methods in calculating the vibrational wavenumbers in the isolated state was analyzed. To correct the calculated values, several scaling procedures were described in detail.… read more here.
Keywords: vibrational spectra; spectra scaling; computations vibrational; procedures improve ... See more keywords