Experimental, Theoretical, Characterization and TD-DFT Analysis of a Complex [Cu(CAP)2Cl2]
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Inorganic and Organometallic Polymers and Materials"
DOI: 10.1007/s10904-018-0822-y
Abstract: The present paper work investigates a new complex bis (4-amino-2-chloropyridinium) dichlorocuprate(II) with the formula [Cu(C5H5ClN2)2Cl2] abbreviated as [Cu(CAP)2Cl2]. The sample was characterized by X-ray diffraction, Hirshfeld surface analysis, thermal analysis, FT-IR, FT-Raman and CP/MAS-NMR spectroscopy… read more here.
Keywords: cap 2cl2; analysis; characterization dft; experimental theoretical ... See more keywords
Intermediates for Larger Endohedral Metallofullerenes: Theoretical Characterization of M@C44 Species
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DOI: 10.1021/acs.jpcc.7b07995
Abstract: Endohedral metallofullerenes M@C44 containing several different endohedral species have been considered as intermediates in the path to form larger species. Such compounds containing interstitial atoms of groups 3 and 4, recently detected in experiments, are… read more here.
Keywords: intermediates larger; larger endohedral; metallofullerenes theoretical; endohedral compounds ... See more keywords
Theoretical characterization of supramolecular complexes formed by fullerenes and dimeric porphyrins
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DOI: 10.1039/c8nj01467a
Abstract: We have employed the M06-2X, PBE-D3BJ and B3LYP-D3BJ methods to study the hosting of fullerenes by 15 single, dimeric and trimeric porphyrins. We found a poor correlation between the experimental association constants and the calculated… read more here.
Keywords: supramolecular complexes; complexes formed; supramolecular; dimeric porphyrins ... See more keywords
Physicochemical and Theoretical Characterization of a New Small Non-Metal Schiff Base with a Differential Antimicrobial Effect against Gram-Positive Bacteria
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DOI: 10.3390/ijms23052553
Abstract: Searching for adequate and effective compounds displaying antimicrobial activities, especially against Gram-positive bacteria, is an important research area due to the high hospitalization and mortality rates of these bacterial infections in both the human and… read more here.
Keywords: positive bacteria; gram positive; effect gram; theoretical characterization ... See more keywords