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between experimental and theoretical spectra . CrystEngComm PAPER Quantitative analysis of weak non-covalent interactions in (Z)-3-( 4 -halophenyl)- 2 -(pyridin- 2 / Cite this: CrystEngComm,2018, 20, 3/ 4 -yl ...
in the compound was linked to 2 -methylimidazolium through electrostatic interaction and hydrogen bonding. Hirshfeld surface analyses, especially dnorm surface and fingerprint plots were used for decoding ...
with 2 10 28 Cite this: New J. Chem., 2019, 4 -dimethylaminopyridinium ions: an experimental 43, 17746 and theoretical characterization† a a a Eduardo Sanchez-Lara, Beatriz Martınez-Valencia, Nidia D ...
, a more comprehensive theoretical calculation studies were carried out on synthetic compound, such as potential energy surface (PES) scan, reduced density gradient (RDG), and independent gradient model (IGM ...
: Mater Electron (2021) 32:25045–25064 Experimental and theoretical investigations of propyl para-hydroxybenzoate crystal for optical applications 1 2 1 1,3 4 1 K. Kumar , S. Rajathi , V. Charles Vincent ...
intensity. This study demonstrates that the THz spectra of complex pharmaceuticals may be well reproduced by solid‐state DFT calculations and that inclusion of the crystalline environment is necessary ...
interfaces has stimulated many theoretical and experimental studies . Infrared‐visible vibrational sum frequency generation (VSFG) spectroscopy, which takes advantage of the interface selectivity of χ ( 2 ...
understanding of electronic states of studied materials can be obtained from fine structure in experimental spectra . The theoretical interpretation is becoming more important since more detail of fine structure ...
Two eucalyptol derivatives, namely 1,3,3-trimethyl- 2 -oxabicycle[2.2.2]oct-5-yl acetate ( 4 ) and 1,3,3-trimethyl- 2 -oxabicycle[2.2.2]oct-5,8-yl acetate (6) have been synthesized and characterized ...
surface and 2D fingerprint plot analysis. Further theoretical explanations for the observed experimental electronic spectra of both complexes were explained by using Time‐dependent density functional theory ...
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