Computation of global reactivity descriptors and first hyper polarisability as a function of torsional angle of donor–acceptor substituted biphenyl ring system
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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