An out-of-plane force field for p-benzoquinone and some structurally related molecules

Pietilä, Lars‐Olof; Palmö, Kim; Mannfors, B.

doi:10.1016/0022-2852(85)90196-1

Cited by 20 publications

(3 citation statements)

References 33 publications

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“…17 Vibrational spectra of glyoxal were studied in the gas phase [4][5][6][7][8]10,13,15,16,[45][46][47][48][49][50][51][52][53][54][55] and with matrix isolation techniques. [56][57][58] The experimental assignments have been confirmed by normal coordinate analyses 44,[59][60][61][62][63][64] and theoretical calculations. 26,28,29,31,34,35,40,43,[65][66][67][68][69][70] The adopted values for vibrational frequencies of trans-glyoxal were taken from the investigation of dispersed fluorescence spectra 53…”

Section: Heat Capacity and Entropymentioning

confidence: 56%

NIST-JANAF Thermochemical Tables. I. Ten Organic Molecules Related to Atmospheric Chemistry

Дорофеева

Novikov

Neumann

2001

Journal of Physical and Chemical Reference Data

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The structural, spectroscopic, and thermodynamic properties of 10 gas phase organic molecules related to atmospheric chemistry, including three peroxides and four carboxylic acids, are reviewed. The calculation of the thermochemical tables involved the critical evaluation of new spectroscopic data, enthalpy of formation determinations, and the use of recent internal rotation data. Since insufficient information to characterize all 10 molecules exists, estimation schemes were used to provide the missing experimental and theoretical data.

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Section: Heat Capacity and Entropymentioning

confidence: 56%

NIST-JANAF Thermochemical Tables. I. Ten Organic Molecules Related to Atmospheric Chemistry

Дорофеева

Novikov

Neumann

2001

Journal of Physical and Chemical Reference Data

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“…The molecular and electronic structures of ground state BQ have been studied extensively in the past by both experimental , and theoretical ,,− methods. Its vibrational frequencies observed in IR and Raman spectra have been assigned with the help of empirical and ab initio force field calculations as well as isotopic substitution experiments. ,,− The structural, electronic, and vibrational properties of its semiquinone radical anion have also been studied by various methods, including resonance Raman, − IR, , ESR, , and electronic absorption techniques and ab initio calculations. ,,,, Tripathi et al . − have reported the RR spectrum of this radical anion. Their experimental results on the vibrational frequencies were supported by theoretical calculations. ,, In separate studies the RR spectrum of this radical anion was reported by Beck and Brus 42,43 and also by Hester and Williams .…”

Section: Introductionmentioning

confidence: 99%

“…Its vibrational frequencies observed in IR and Raman spectra have been assigned with the help of empirical and ab initio force field calculations as well as isotopic substitution experiments. 11,12,[24][25][26][27][28][29][30][31][32][33][34][35][36] The structural, electronic, and vibrational properties of its semiquinone radical anion have also been studied by various methods, including resonance Raman, 37-45 IR, 46,47 ESR, 48,49 and electronic absorption 50 techniques and ab initio calculations. 24,39,40,51,52 Tripathi et al [37][38][39][40][41] have reported the RR spectrum of this radical anion.…”

Section: Introductionmentioning

confidence: 99%

Density-Functional Studies on the Structure and Vibrational Spectra of Transient Intermediates of p-Benzoquinone

Mohandas

Umapathy

1997

J. Phys. Chem. A

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Prediction of vibrational frequencies of polyatomic molecules using density-functional theory (DFT) methods has become common because of its accuracy and therefore consistency with experimental data. However, the utility of DFT methods in predicting vibrational frequencies and normal mode descriptions of excited state intermediates has not been addressed so far. In this paper we have evaluated the performance of Hartree−Fock (HF) and various density-functional (DF) and hybrid Hartree−Fock/density-functional (HF/DF) methods in predicting the structure, vibrational frequencies, and normal mode descriptions of transient intermediates, taking p-benzoquinone (BQ) as an example. The structures, bond orders, harmonic vibrational frequencies, and isotopic shifts for BQ and its lowest triplet state, semiquinone radical, and semiquinone radical anion have been calculated using all of these methods employing 6−31G(d) and 6−31G(d,p) basis sets. Assignments of the calculated vibrational frequencies were made with the help of normal mode analysis. The calculated structural parameters and bond orders indicate that the structure of the triplet state is intermediate between those of the ground state and radical anion. The semiquinone radical shows a mixed aromatic and quinonoid structure. Geometrical changes involved in the triplet excited state and semiquinone radical anion with respect to ground state structure are explained on the basis of the calculated electronic structures. Of all the methods tested, the three parameter hybrid HF/DF methods (B3LYP, B3P86, and B3PW91) were found to give the most accurate geometries. These methods are also found to reproduce the experimental frequencies of the ground state as well as transient species within 2−4% error, whereas the isotopic shifts calculated for the deuterated species using the BP86 method are superior and show excellent agreement with experiment. Calculations using all of the methods show that both 6-31G(d) and 6-31G(d,p) basis sets yield very similar results.

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Modelle molekularer Kraftfelder und ihre Anwendung in der Schwingungsspektroskopie

Böhlig

Geidel

Geiseler

1986

Zeitschrift fuer Chemie

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Karl-Marx-Universitit, Sektion Chemie, TalstraRe 35, Leipzig, DDR-i010 Professor Johanna Pruwert zum Gedachtnis I Vorstellungen bezuglich des intramoleklaren I Kraf tfeldes t MU FF1 MUBFFZ =q7 Bild 1 Kraftfeldmodelle (IVFFinneres Valenzkraftfeld, Die Berucksichtigung abstandserhaltender Krafte entlang chemischer Bindungen und dazu senkrechter winkelerhaltender Krafte zwischen den Atomen eines Molekuls (Bild 2 ) fuhrt zunachst zum Konzept des G V FF, dessen Potentialfunktion durch G1. (1) aus-Z. Clwtn., 26. Jg. (IOSG) Hc/t 11

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An out-of-plane force field for p-benzoquinone and some structurally related molecules

Cited by 20 publications

References 33 publications

NIST-JANAF Thermochemical Tables. I. Ten Organic Molecules Related to Atmospheric Chemistry

NIST-JANAF Thermochemical Tables. I. Ten Organic Molecules Related to Atmospheric Chemistry

Density-Functional Studies on the Structure and Vibrational Spectra of Transient Intermediates of p-Benzoquinone

Modelle molekularer Kraftfelder und ihre Anwendung in der Schwingungsspektroskopie

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