Abstract
A computational study of six nitramines, R//1R//2NNO//2, has been carried out with the objective of gaining a better understanding of how the properties of the NNO//2 group are affected by the natures of R//1 and R//2. An ab initio SCF procedure was used, with the initial step being the determination of each molecule's optimized geometry. This was subsequently used to compute its bond orders, dipole moment, and electrostatic potential. In most instances, the NNO//2 portions of the molecules are planar, due to the strong electron-withdrawing effect of the nitro group; the amino-type nitrogen can better respond to this when in a planar configuration.
| Language | English |
|---|---|
| Pages | 3425-3430 |
| Number of pages | 6 |
| Journal | Journal of the American Chemical Society |
| Volume | 110 |
| Issue number | 11 |
| Publication status | Published - 1 Jan 1988 |
| Externally published | Yes |
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Computational evaluation and comparison of some nitramine properties. / Politzer, Peter; Sukumar, Nagamani; Jayasuriya, Keerthi; Ranganathan, Shoba.
In: Journal of the American Chemical Society, Vol. 110, No. 11, 01.01.1988, p. 3425-3430.Research output: Contribution to journal › Article › Research › peer-review
TY - JOUR
T1 - Computational evaluation and comparison of some nitramine properties
AU - Politzer, Peter
AU - Sukumar, Nagamani
AU - Jayasuriya, Keerthi
AU - Ranganathan, Shoba
PY - 1988/1/1
Y1 - 1988/1/1
N2 - A computational study of six nitramines, R//1R//2NNO//2, has been carried out with the objective of gaining a better understanding of how the properties of the NNO//2 group are affected by the natures of R//1 and R//2. An ab initio SCF procedure was used, with the initial step being the determination of each molecule's optimized geometry. This was subsequently used to compute its bond orders, dipole moment, and electrostatic potential. In most instances, the NNO//2 portions of the molecules are planar, due to the strong electron-withdrawing effect of the nitro group; the amino-type nitrogen can better respond to this when in a planar configuration.
AB - A computational study of six nitramines, R//1R//2NNO//2, has been carried out with the objective of gaining a better understanding of how the properties of the NNO//2 group are affected by the natures of R//1 and R//2. An ab initio SCF procedure was used, with the initial step being the determination of each molecule's optimized geometry. This was subsequently used to compute its bond orders, dipole moment, and electrostatic potential. In most instances, the NNO//2 portions of the molecules are planar, due to the strong electron-withdrawing effect of the nitro group; the amino-type nitrogen can better respond to this when in a planar configuration.
UR - http://www.scopus.com/inward/record.url?scp=0024013709&partnerID=8YFLogxK
M3 - Article
VL - 110
SP - 3425
EP - 3430
JO - Journal of the American Chemical Society
T2 - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 11
ER -