Ab initio analysis of structure and vibrational spectrum of methyl nitrate

Bock, Charles W.; Krasnoshchiokov, S.V.; Khristenko, L. V.; Panchenko, Yu. N.; Pentin, Yu. A.

doi:10.1016/0301-0104(86)87039-2

Cited by 20 publications

(4 citation statements)

References 8 publications

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“…Three single-point MP4SDTQ methods using the HFr6-31G*-, HFr6-31G**-, and HFr6-311G**-optimized geometries were also adopted; however, the rotational barrier values do not approach the experimental result. These results are also the same as those reported w x by Bock et al 17 . It is also found that the optimized post-HF methods such as MP4SDTQr6-31G *rrM P4SD TQ r6-31G *, MP4SDTQr6-31G**rrMP4SDTQr6-31G**, and MP4SDTQr6-311G**rrMP4SDTQr6-311G** do not improve the precision of the barrier.…”

Section: Resultssupporting

confidence: 92%

Internal rotation study of some sixfold barrier molecules

Chen¹

1997

Int. J. Quant. Chem.

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Section: Resultssupporting

confidence: 92%

Internal rotation study of some sixfold barrier molecules

Chen¹

1997

Int. J. Quant. Chem.

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“…For the bond lengths of C 1 -O 2 , O 2 -N 3 , N 3 -O 4 , N 3 -O 5 and C 1 -C 6 , the HF We got result trend from two methods because the DFT theory fully considers the effects of electron correlation and repulsion. In addition, compared with the experimental geometrical parameters [25,26], the results obtained at the B3LYP level are more favorable than those at the HF level.…”

Section: Molecular Structurementioning

confidence: 67%

“…Previous experimental and theoretical studies [15,16,[25][26][27][28][29][30][31] showed that the C-O-NO 2 group in nitric esters normally has a planar framework. From Fig.…”

Section: Molecular Structurementioning

confidence: 99%

A theoretical study of explosive sensitizers

2006

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Quantum chemical calculations at the HF/6-31G * and B3LYP/6-31G * levels have been performed on five explosive sensitizers, ethyl nitrate (EN), n-propyl nitrate (NPN), isopropyl nitrate (IPN), 2-ethylhexyl nitrate (EHN) and tetraethylene glycol dinitrate (TEGDN). Theoretical study has made a detailed molecular-level investigation of the title compounds. Based on the Mulliken populations and bond lengths, the fission of the O 2 -N 3 can be acceptable reasonably. Charge distribution analysis indicates that the five nitrates produce NO 2 gas during the dissociation of the O 2 -N 3 weak bond. We also order the relative thermal stability of five nitrates on the basis of frontier orbital energy (E HOMO , E LUMO ) and energy gap ( E = E HOMO − E LUMO ).

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“…The experimental data taken from Refs. [41,[45][46][47] are also included. In addition, the heats of formation of C 2 H 5 ONO 2 and CH 3 (CH 2 ) 2 ONO 2 computed by Zeng et al [48] are also listed in Table 1.…”

Section: Heat Of Formation From Computed Isodesmic Reactionmentioning

confidence: 99%