A computational study of some 1,4-diaminobutanes and their protonated forms

Electric‐field mapping of some anions and cations of adenine and guanine

“…Mapping of electrostatic potentials is an established tool to study structure-activity relationships of neutral and deprotonated molecules . But this method does not seem to be useful to study cations [17]. However, it has been shown that by plotting electrostatic potentials on a three-dimensional molecular surface predictions about nucleophilic interactions can be made effectively [18-201. The possible use of electric-field mapping for anions and cations of molecules, as far as we know, has not been investigated.…”

Molecular electric field mapping of some anions and cations of 2- aminopurine and 6- thioguanine

“…One of the popular methods of investigating these aspects theoretically is electrostatic potential .mapping (Scrocco and Tomasi 1978;Politzer and Truhlar 1981;Politzer et al 1985;Nfiray-Szab6 1989; Gadre et a11990; Pathak and Gadre 1990;Gadre and Shrivastava 1991). Though nucleophilic interactions have been fairly successfully studied recently using electrostatic potential mapping along with molecular surface approach (Sjoberg and Politzer 1990;Murray and Politzer 1991;Politzer and Murray 1991), study of cations by this method continues to be a serious problem (Politzer et al 1989). We have demonstrated by studies of several neutral molecules and certain anions and cations of adenine and guanine that electric field mapping is a useful technique in all these different types of systems (Mohan et al 1993).…”