Insights from QM/MM-ONIOM, PIXEL, NBO and DFT calculations: The molecular conformational origins for optical properties on (Z)-2-phenyl-3-(4-(pyridin-2-yl)-phenyl) acrylonitrile polymorphs
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.128016
Abstract: Abstract The optical properties on two polymorphic structures of (Z)-2-phenyl-3-(4-(pyridin-2-yl)- phenyl)acrylonitrile (PPyPAN) have been studied by the TD-DFT and QM/MM-ONIOM approaches. The quantitative analysis of intermolecular interactions in both polymorphs (polymorph-I and polymorph-II) was carried… read more here.
Keywords: molecule; phenyl acrylonitrile; phenyl pyridin; optical properties ... See more keywords
Amino Alcohols as Potential Antibiotic and Antifungal Leads
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27072050
Abstract: Five focused compound libraries (forty-nine compounds), based on prior studies in our laboratory were synthesized and screened for antibiotic and anti-fungal activity against S. aureus, E. coli, K. pneumoniae, P. aeruginosa, A. baumannii, C. albicans… read more here.
Keywords: phenyl acrylonitrile; phenyl; dichlorophenyl hydroxy; propoxy phenyl ... See more keywords