Estimation of zero-point energies of compounds containing N, O, Cl and F atoms

Ibrahim, Mohammed; Fataftah, Zacharia A.

doi:10.1016/0009-2614(86)85093-x

Cited by 32 publications

(16 citation statements)

References 54 publications

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“…(4)) to organophosphorus compounds, we have determined the increment of the phosphorus atom by fitting the reported values of ZPE with the structural characteristics (atoms) of a series of molecules. The developed increment is listed in Table 1 with the previously published increments [38][39][40][41] for the H, C, N, O, F, Cl, S, Br and Si atoms.…”

Section: Estimation Based On Simple Atom Additivitymentioning

confidence: 99%

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A simple way to predict vibrational zero point energy of organophosphorus (III) compounds

Rahal

Bouabdallah

Malek

et al. 2015

Computational and Theoretical Chemistry

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Section: Estimation Based On Simple Atom Additivitymentioning

confidence: 99%

“…A year later [39], the field of application of this formula was extended to other molecules containing the nitrogen, oxygen, chlorine and fluorine atoms. In 1987, Ibrahim and Fataftah [40] widened the application of this relation to the thio and bromo compounds and determined the increments of the bromine and sulfur atoms.…”

Section: Introductionmentioning

confidence: 99%

A simple way to predict vibrational zero point energy of organophosphorus (III) compounds

Rahal

Bouabdallah

Malek

et al. 2015

Computational and Theoretical Chemistry

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“…Moreover, it has been shown that ZPVEs can be estimated to a reasonable accuracy by a simple additivity rule. [36,37] Therefore, B3LYP6±31G(d) calculations of the ZPVE values in isomers 1 and 3 scaled by a common factor 0.9806 [38] should serve the purpose very well. ZPVE(B3 LYP) values for isomers 1 and 3 are 73.6 and 73.3 kcal mol À1 , respectively, which means that structures 1 and 3 have practically the same ZPVE.…”

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confidence: 99%

On the Bond‐Stretch Isomerism in the Benzo[1,2:4,5]dicyclobutadiene System—An ab initio MR‐AQCC Study

Antol¹,

Eckert‐Maksić²,

Lischka³

et al. 2004

ChemPhysChem

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Bond-stretch isomerism in benzo[1,2:4,5]dicyclobutadienle (BDCB) has been investigated using the MR-AQCC/6-31G(d) method, a high-level multireference ab initio approach including size-extensivity corrections. The applied theoretical approach includes both nondynamical and dynamical electron correlation effects. Full MR-AQCC geometry optimizations of localized (1) and delocalized (3) isomers as well as the transition structure (TS) have been determined using D2h, symmetry restriction. The calculations show that both isomers are approximately of equal stability separated by a barrier with a height of about 5 kcal mol(-1). Thus, the present results strongly indicate that benzof[1,3:4,5]dicyclobutadiene is a very good candidate for an organic compound exhibiting bond-stretch isomerism, since isomers 1 and 3 correspond to true minima on the double-well potential energy surface, which are separated by a sufficiently high barrier. It is particularly important to emphasize that isomer 3 represents a realization of the highly elusive quasi-[10]annulene.

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“…The increment of the silicon atom was calculated by AbdulHussain and Fleifel [28]. The value of this increment is shown in Table 4, with those previously published [25][26][27][28][29] for the atoms H, C, O, N, Cl, F, Br, S, and P. Note that the formula of Schulman and Disch was established on the basis that the structural isomers of organic compounds have almost the same value of ZPE. However, the difference can reach 4 kcal/mol [9].…”

Section: Estimation Based On Simple Atom Additivitymentioning

confidence: 86%

“…Then, this last formula has been extended to polyatomic molecular systems containing nitrogen, oxygen, chlorine, fluorine [26], bromine, sulfur [27], and silicon [28]. More recently, in order to obtain the ZPE of organophosphorus compounds, we have determined the increment of the phosphorus atom [29].…”

Section: Introductionmentioning

confidence: 99%

Vibrational Zero-Point Energy of Organosilicon Compounds

Rahal¹,

Hajbi²

2020

Modern Spectroscopic Techniques and Applications

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In this chapter, the calculation of vibrational zero-point energies (ZPEs) of organosilicon compounds is reported. An empirical formula is used. This relationship was determined by relating vibrational zero-point energy to the nature and type of bonds forming the molecule. The calculated vibrational zero-point energies for several organosilicon derivatives belonging to different categories of compounds correlate well with the reported available values. In addition, the comparison of these results with the scaled values obtained using methods of quantum chemistry (AM1, ab initio, and by a similar empirical approach) indicates the reliability of our empirical model to reproduce vibrational zero-point energy of organosilicon compounds.

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Estimation of zero-point energies of compounds containing N, O, Cl and F atoms

Cited by 32 publications

References 54 publications

A simple way to predict vibrational zero point energy of organophosphorus (III) compounds

A simple way to predict vibrational zero point energy of organophosphorus (III) compounds

On the Bond‐Stretch Isomerism in the Benzo[1,2:4,5]dicyclobutadiene System—An ab initio MR‐AQCC Study

Vibrational Zero-Point Energy of Organosilicon Compounds

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