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Electronic structure analysis of the nonlinear optical materials 4-nitropyridine N-oxide (NPO) and 3-methyl-4-nitropyridine N-oxide (POM)
| Content Provider | Semantic Scholar |
|---|---|
| Author | Glaser, R. George Chen, G. S. |
| Copyright Year | 1997 |
| Abstract | The molecules 4-nitropyridine N-oxide (NPO) and 3-methyl-4-nitropyridine N-oxide (POM) and the models nitromethane and N-methylnitrone were studied with ab initio electronic structure theory at the RHF level and with the inclusion of electron correlation using perturbation and density functional theories. At the highest level, MP2(full)/6-311G**//MP2(full)/6-31G*, the dipole moments μ(NPO) = 0.97 and μ(POM) = 0.89 D were obtained. Methyl substitution leads to only a small reduction of Δμ < 0.1 D and the computed dipole moments are in excellent agreement with recent experimental data. The dipole vector of NPO points away from the nitro group (−pole) toward the NO group (+pole) and the dipole vector in POM is rotated such as to point toward the Me-substituted half. The electric quadrupole moments of NPO and POM indicate quadrupolarity {− + −} along all axes and the |Qzz| values are particularly large. Natural Population analysis reveals the common electronic motif for NPO and POM consisting in an electron-d... |
| Starting Page | 28 |
| Ending Page | 35 |
| Page Count | 8 |
| File Format | PDF HTM / HTML |
| DOI | 10.1021/cm960433u |
| Volume Number | 9 |
| Alternate Webpage(s) | http://faculty.missouri.edu/~glaserr/vitpub/SI_CM97_1.pdf |
| Alternate Webpage(s) | https://doi.org/10.1021/cm960433u |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
