Accession Number:

ADA229664

Title:

Comparative Nucleophilic Susceptibility of Selected Phosphoro- and Phosphonothiolates by Semi-Empirical Molecular Orbital Calculations

Descriptive Note:

Final rept. for period ending Oct 1990,

Corporate Author:

CHEMICAL RESEARCH DEVELOPMENT AND ENGINEERING CENTER ABERDEEN PROVING GROUND MD

Report Date:

1990-09-01

Pagination or Media Count:

27.0

Abstract:

The electronic properties of several phosphorothiolates were compared against the target molecule O-ethyl-S-2-diisopropylaminoethyl- methylphosphonothiolate VX by hierarchical clustering techniques and electrostatic potential maps to determine the best match for nucleophilic attack. Semi-empirical calculations and geometry optimization were accomplished with the MNDO algorithm in MOPAC v5.0. Graphical display of structures and electrostatic potentials were produced, using the Chemo-metric and Biometric Modeling CBM Branchs Molecular Modeling, Analysis and Display System MMADS. The pattern recognition program ARTHUR was used to predict the hierarchical clustering of the electronic properties using Euclidean distance criteria. Both hierarchical clustering and electrostatic potential differences contouring predict that the molecule O-ethyl S-ethyl methylphosphonothiolate most closely resembles VX in susceptibility to nucleophilic displacement. JS

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE