ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Maps of electrostatic potential around a number of halocarbon anethetics have been obtained through Gaussian ab initio calculations. Information is obtained on the mode of association of these compounds with possible receptors. The positive potential found along the extension of the C—H bonds substantiates the role of the “acidic hydrogen.” The presence of fluorines on the carbon atom to which it is bound restricts the access to this positive site through the repulsive action of the fluorine lone pairs, an observation that explains the very different behavior of chloroform and fluoroform, for example, with respect to their anesthetic potencies and hydrogen bonding abilities. In the absence of an acidic hydrogen the chlorine atoms can serve as associative sites.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560220404
