Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.0c00025
Abstract: The conformer generator ETKDG is a stochastic search method that utilises distance geometry together with knowledge derived from experimental crystal structures. It has been shown to generate good conformers for acyclic, flexible molecules. This work… read more here.
Keywords: conformer; geometry; distance geometry; conformer generation ... See more keywords
Computation of global reactivity descriptors and first hyper polarisability as a function of torsional angle of donor–acceptor substituted biphenyl ring system
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Physics"
DOI: 10.1080/00268976.2017.1406620
Abstract: ABSTRACT Global reactivity descriptors, e.g. average polarisabilty (αav), chemical hardness (η), electrophilicity index (ω) of two donor–acceptor substituted biphenyl, i.e. Dimethyl-(4ʹ-Nitro-biphenyl-4-yl)-amine (NBA) and 4ʹ-Dimethylamino-biphenyl-4carbonitrile (DBC), were computed along the torsional potential of two biphenyl ring… read more here.
Keywords: angle; global reactivity; reactivity descriptors; biphenyl ring ... See more keywords