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Journal articles on the topic 'CBS-QB3 calculations'

Author: Grafiati

Published: 4 June 2021

Last updated: 18 February 2022

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1

Charaya, Sumit, and Joseph W. Bozzelli. "Thermochemistry, Bond Energies and Internal Rotor Potentials of Acetic Acid Hydrazide, Acetamide, N-Methyl Acetamide (NMA) and Radicals." Thermo 1, no. 1 (2021): 15–31. http://dx.doi.org/10.3390/thermo1010002.

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Structures, thermochemical properties, bond energies, and internal rotation potentials of acetic acid hydrazide (CH3CONHNH2), acetamide (CH3CONH2), and N-methyl acetamide (CH3CONHCH3), and their radicals corresponding to the loss of hydrogen atom, have been studied. Gas-phase standard enthalpies of formation and bond energies were calculated using the DFT methods B3LYP/6-31G(d,p), B3LYP/6-31G(2d,2p) and the composite CBS-QB3 methods employing a series of work reactions further to improve the accuracy of the ΔHf°(298 K). Molecular structures, vibration frequencies, and internal rotor potentials

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2

Sirjean, Baptiste, René Fournet, Pierre-Alexandre Glaude, and Manuel F. Ruiz-López. "Extension of the composite CBS-QB3 method to singlet diradical calculations." Chemical Physics Letters 435, no. 1-3 (2007): 152–56. http://dx.doi.org/10.1016/j.cplett.2006.12.055.

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3

Lee, Richard, Paul JA Ruttink, Peter C. Burgers, and Johan K. Terlouw. "The water elimination from the ethyl acetate radical cation Answers from theory to a longstanding mechanistic problem." Canadian Journal of Chemistry 83, no. 11 (2005): 1847–63. http://dx.doi.org/10.1139/v05-199.

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Previous experimental studies of the water elimination from ionized ethyl acetate (EA-1) and its enol, CH2=C(OH)OC2H5·+ (EA-2), provide no mechanistic proposals, but note that the reaction is complex because all hydrogen atoms and both oxygen atoms participate. Loss of H2O is the predominant process observed for the metastable ions, yielding ionized methyl vinyl ketone, CH3C(=O)CH=CH2·+ (MVK), as the product ion. Metastable keto-alcohol ions CH3C(=O)CH2CH2OH·+ (HB-1) also abundantly lose H2O, yielding MVK at the thermochemical threshold. Using the CBS-QB3 model chemistry and complementary RRKM

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4

Sirjean, B., P. A. Glaude, M. F. Ruiz-Lopez, and R. Fournet. "Detailed Kinetic Study of the Ring Opening of Cycloalkanes by CBS-QB3 Calculations." Journal of Physical Chemistry A 110, no. 46 (2006): 12693–704. http://dx.doi.org/10.1021/jp0651081.

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5

Dutton, Andrew S., Jon M. Fukuto, and Kendall N. Houk. "Theoretical Reduction Potentials for Nitrogen Oxides from CBS-QB3 Energetics and (C)PCM Solvation Calculations." Inorganic Chemistry 44, no. 21 (2005): 7687–88. http://dx.doi.org/10.1021/ic051423a.

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6

Dutton, Andrew S., Jon M. Fukuto, and Kendall N. Houk. "Theoretical Reduction Potentials for Nitrogen Oxides from CBS-QB3 Energetics and (C)PCM Solvation Calculations." Inorganic Chemistry 44, no. 11 (2005): 4024–28. http://dx.doi.org/10.1021/ic048734q.

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7

Ball, David W. "Heats of formation and vibrational spectra of two isomers of S2F2. G2, G3, and CBS-QB3 calculations." Journal of Molecular Structure: THEOCHEM 676, no. 1-3 (2004): 15–18. http://dx.doi.org/10.1016/j.theochem.2003.10.068.

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8

Saheb, Vahid, and Aidin Bahadori. "Theoretical studies on the kinetics of the hydrogen-abstraction reactions from 1,3,5-trioxane and 1,4-dioxane by OH radicals." Progress in Reaction Kinetics and Mechanism 45 (January 2020): 146867831989925. http://dx.doi.org/10.1177/1468678319899252.

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Theoretical investigations have been performed on the kinetics of bimolecular hydrogen-abstraction reactions of 1,3,5-trioxane and 1,4-dioxane cyclic ethers with OH radicals. Hydrogen abstraction from both axial and equatorial positions of 1,3,5-trioxane and 1,4-dioxane was considered. Optimization of the structures, and the calculation of energies, vibrational frequencies and moments of inertia for all the stationary points including reactants, hydrogen-bonded complexes, transition states and products were carried out using density functional theory at the M06-2X level together with the MG3S

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9

Zhou, Xin, David A. Hrovat, Rolf Gleiter, and Weston Thatcher Borden. "Reinvestigation of the ordering of the low-lying electronic states of cyclobutanetetraone with CASPT2, CCSD(T), G3B3, ccCA, and CBS-QB3 calculations." Molecular Physics 107, no. 8-12 (2009): 863–70. http://dx.doi.org/10.1080/00268970802672650.

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10

Irving, Kenneth, Martina Kieninger, and Oscar N. Ventura. "Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO/ClOX Isomers (X = H, O, and Cl) Using DFT and CCSD(T) Methods." Journal of Chemistry 2019 (February 26, 2019): 1–23. http://dx.doi.org/10.1155/2019/4057848.

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The performance of a group of density functional methods of progressive complexity for the description of the ClO bond in a series of chlorine oxides was investigated. The simplest ClO radical species and the two isomeric structures XClO/ClOX for each X = H, Cl, and O were studied using the PW91, TPSS, B3LYP, PBE0, M06, M06-2X, BMK, and B2PLYP functionals. Geometry optimizations and reaction enthalpies and enthalpies of formation for each species were calculated using Pople basis sets and the (aug)-cc-pVnZ Dunning sets, with n = D, T, Q, 5, and 6. For the calculation of enthalpies of formation

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11

Dutton, Andrew S., Christopher P. Suhrada, Katrina M. Miranda, David A. Wink, Jon M. Fukuto, and K. N. Houk. "Mechanism of pH-Dependent Decomposition of Monoalkylamine Diazeniumdiolates to Form HNO and NO, Deduced from the Model Compound Methylamine Diazeniumdiolate, Density Functional Theory, and CBS-QB3 Calculations." Inorganic Chemistry 45, no. 6 (2006): 2448–56. http://dx.doi.org/10.1021/ic051505z.

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12

Tahan, Arezoo, and Abolfazl Shiroudi. "Oxidation reaction mechanism and kinetics between OH radicals and alkyl-substituted aliphatic thiols: OH-addition pathways." Progress in Reaction Kinetics and Mechanism 44, no. 2 (2019): 157–74. http://dx.doi.org/10.1177/1468678319832382.

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Kinetic rate constants for the oxidation reactions of OH radicals with CH3SH (1), C2H5SH (2), n-C3H7SH (3) and iso-C3H7SH (4) under inert conditions (Ar) over the temperature range 252−430 K have been studied using the CBS-QB3 composite method. Kinetic rate constants under atmospheric pressure and in the fall-off regime have been estimated using transition state theory (TST) and statistical Rice–Ramsperger–Kassel–Marcus (RRKM) theory. Comparison with experiment confirms that in the OH-addition pathways 1−4 leading to the related products, the first bimolecular reaction step has effective negat

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13

Sun, Yan-Qiu, Xu Wang, Feng-Yang Bai, and Xiu-Mei Pan. "Theoretical study of the hydrolysis of HOSO+NO2 as a source of atmospheric HONO: effects of H2O or NH3." Environmental Chemistry 14, no. 1 (2017): 19. http://dx.doi.org/10.1071/en16080.

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Environmental contextNitrous acid (HONO) has long been recognized as an important atmospheric pollutant, with the reaction of HOSO+NO2 being a source of HONO. We explore the effects of an additional water or ammonia molecule on this reaction. Calculations show that the ammonia molecule has a more effective role than the water molecule in assisting the reaction. AbstractDepending on different ways that NO2 approaches the HOSO radical, the main reactant complexes HOS(O)NO2 and HOS(O)ONO–L (lowest energy structure of the isomer) were revealed by Lesar et al. (J. Phys. Chem. A 2011, 115, 11008), a

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14

Alrawashdeh, Ahmad I., Mansour H. Almatarneh, and Raymond A. Poirier. "Computational study on the deamination reaction of adenine with OH−/nH2O (n = 0, 1, 2, 3) and 3H2O." Canadian Journal of Chemistry 91, no. 7 (2013): 518–26. http://dx.doi.org/10.1139/cjc-2012-0416.

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Deamination of adenine is one of several forms of premutagenic lesions occurring in DNA. In the present study, mechanisms for the deamination reaction of adenine with OH−/nH2O (n = 0, 1, 2, 3) and 3H2O were investigated. HF/6-31G(d), B3LYP/6-31G(d), MP2/6-31G(d), and B3LYP/6-31+G(d) levels of theory were employed to search for and optimize all geometries. Energies were calculated at the G3MP2B3 and CBS-QB3 levels of theory. The effect of solvent (water) was computed using the polarizable continuum model (PCM). Intrinsic reaction coordinate (IRC) calculations were performed for all transition s

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15

Glossman-Mitnik, Daniel. "CBS-QB3 calculation of quantum chemical molecular descriptors of isomeric thiadiazoles." Journal of Molecular Graphics and Modelling 25, no. 4 (2006): 455–58. http://dx.doi.org/10.1016/j.jmgm.2006.03.001.

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16

Lording, William J., Alan D. Payne, Tory N. Cayzer, Michael S. Sherburn, and Michael N. Paddon-Row. "A Combined Computational–Experimental Study of the Kinetics of Intramolecular Diels–Alder Reactions in a Series of 1,3,8-Nonatrienes." Australian Journal of Chemistry 68, no. 2 (2015): 230. http://dx.doi.org/10.1071/ch14430.

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Activation enthalpies for a series of five 1,3,8-nonatriene intramolecular Diels–Alder (IMDA) reactions involving substrates 1–5 have been determined experimentally and Singleton’s natural abundance method has been employed to determine kinetic isotope effects in the IMDA reaction of fumarate 3. The activation enthalpies for the IMDA reactions of the systems possessing a –CH2OCH2– diene/dienophile tether are significantly smaller than their counterparts possessing the –CH2OC(=O)– tether. The experimental activation enthalpies have been used to benchmark computed values from four model chemistr

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17

Magill, Alison M., and Brian F. Yates. "An Assessment of Theoretical Protocols for Calculation of the pKa Values of the Prototype Imidazolium Cation." Australian Journal of Chemistry 57, no. 12 (2004): 1205. http://dx.doi.org/10.1071/ch04159.

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The highly accurate complete basis set method CBS-QB3 has been used in conjunction with the conductor-like polarized continuum (CPCM) method to predict the aqueous pKa values for the three different hydrogen atoms in the imidazolium cation. Excellent agreement was obtained with the available experimental values. The pKa for the deprotonation of imidazole was also calculated and found to be quite different from the experimental estimate. The protocol for the pKa calculation was carefully analyzed and some recommendations made about the choice of levels of theory.

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18

ZOU, CHUN-SEN, and JING LIU. "THEORETICAL STUDY ON OXYGEN–OXYGEN HOMOLYTIC BOND DISSOCIATION ENTHALPIES OF PEROXIDES." Journal of Theoretical and Computational Chemistry 09, no. 03 (2010): 625–35. http://dx.doi.org/10.1142/s0219633610005839.

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Seven theoretical methods (B3LYP, B3P86, X3LYP, BMK, MP2, CBS-QB3, G3B3) were employed to calculate oxygen–oxygen homolytic bond dissociation enthalpies of 13 peroxides. Comparison of the performances of these methods with the available experimental data showed that ROBMK method is suitable and economical for calculating O–O homolytic bond dissociation enthalpies of peroxides. Then ROBMK method was used to calculate O–O homolytic bond dissociation enthalpies of a series of peroxides. Meanwhile, the α-substituent effect and Hammett relationship were also discussed.

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19

Xiu-Juan, Qi, Feng Yong, Liu Lei, and Guo Qing-Xiang. "Assessment of Performance of G3B3 and CBS-QB3 Methods in Calculation of Bond Dissociation Energies." Chinese Journal of Chemistry 23, no. 2 (2005): 194–99. http://dx.doi.org/10.1002/cjoc.200590194.

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20

Liton, Muhammad Abul Kashem, Md Nuruzzaman, and Sabrina Helen. "Calculation of Gas-Phase Gibb’s free Energy Changes of Some Small Molecules with Monte Carlo, DFT (MPW1PW91), Composite (CBS-QB3), Gaussian-n (G1, G2) and Gaussian Modified (G2MP2) Methods." Oriental Journal of Chemistry 35, no. 3 (2019): 947–57. http://dx.doi.org/10.13005/ojc/350305.

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A set of 74 small molecules was employed to generate a quantitative structure-property relationship (QSPR) model for predicting gas-phase Gibb’s free energy changes (ΔGgas) on the simplified molecular input line entry system (SMILES). To obtain the models, the Monte Carlo method (MCM) was applied to calculate the descriptors. The best proposed model of them provides an excellent statistical result of r2 = 0.9866, q2 = 0.9857, s = 2.48 and F = 4346 for the training set, and r2 = 0.9340, q2 = 0.8418, s = 5.80, F = 149 for the test set. Consequently, the gas-phase Gibb’s free energy changes were

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21

Zehe, Michael J., and Richard L. Jaffe. "Theoretical Calculation of Jet Fuel Thermochemistry. 1. Tetrahydrodicylopentadiene (JP10) Thermochemistry Using the CBS-QB3 and G3(MP2)//B3LYP Methods." Journal of Organic Chemistry 75, no. 13 (2010): 4387–91. http://dx.doi.org/10.1021/jo100050w.

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22

Otukile, Kgalaletso P., and Mwadham M. Kabanda. "A DFT mechanistic, thermodynamic and kinetic study on the reaction of 1, 3, 5-trihydroxybenzene and 2, 4, 6-trihydroxyacetophenone with •OOH in different media." Journal of Theoretical and Computational Chemistry 18, no. 04 (2019): 1950023. http://dx.doi.org/10.1142/s0219633619500238.

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A theoretical investigation on the reactions of 1, 3, 5-trihydroxybenzene (PG) and 2, 4, 6-trihydroxyacetophenone (ACPG) with •OOH has been performed with the aim of elucidating the peroxyl radical scavenging properties of PG and its acylated derivative. The study has considered the hydrogen atom transfer (HAT), the single electron transfer-proton transfer and the sequential proton loss-electron transfer mechanisms and determined the geometric, energetic and electronic properties of the reaction species as well as the kinetic parameters for the HAT mechanism. DFT/M06-2X, DFT/MPW1K and DFT/BHHL

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23

Jalbout, A. F., F. N. Jalbout, and H. Y. Alkahby. "Calculation of electron affinities for small homonuclear and heteronuclear diatiomic molecules with the CBS-QB3 and G3B3 method: basis set effects, and need for further development." Journal of Molecular Structure: THEOCHEM 574, no. 1-3 (2001): 141–43. http://dx.doi.org/10.1016/s0166-1280(01)00644-3.

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24

Mehrani, Sepideh, Sayyed Faramarz Tayyari, Mohamad Momen-Heravi, and Ali Morsali. "Theoretical investigation of solvent effect on the keto-enol tautomerization of pentane-2,4-dione and a comparison between experimental data and theoretical calculations." Canadian Journal of Chemistry, October 30, 2020. http://dx.doi.org/10.1139/cjc-2020-0293.

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The equilibrium constants of stable keto and enol forms of pentane-2,4-dione (known as acetylacetone) are estimated, using the second-order Møller−Plesset (MP2), density functional theory (B3LYP and M06-2X), composite methods (G4, G3, G3B3, CBS-QB3, and G3MP2B3), and double-hybrid density functional theory (B2PLYP), long-range corrected (LC) hybrid functional (ωB97X-D). These methods are integrated with the PCM, CPCM, and SMD models to elucidate the effect of solvent on thermodynamic parameters. The reported measured enol contents in the solutions and gas phase are utilized to benchmark the pr

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25

Abdel-Rahman, Mohamed A., Tarek M. El-Gogary, Nessreen Al-Hashimi, Mohamed F. Shibl, Kazunari Yoshizawa, and Ahmed M. El-Nahas. "Computational Studies on the Thermodynamic and Kinetic Parameters of Oxidation of 2-Methoxyethanol Biofuel via H-Atom Abstraction by Methyl Radical." Scientific Reports 9, no. 1 (2019). http://dx.doi.org/10.1038/s41598-019-51544-8.

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Abstract In this work, a theoretical investigation of thermochemistry and kinetics of the oxidation of bifunctional 2-Methoxyethanol (2ME) biofuel using methyl radical was introduced. Potential-energy surface for various channels for the oxidation of 2ME was studied at density function theory (M06-2X) and ab initio CBS-QB3 levels of theory. H-atom abstraction reactions, which are essential processes occurring in the initial stages of the combustion or oxidation of organic compounds, from different sites of 2ME were examined. A similar study was conducted for the isoelectronic n-butanol to high

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26

Shafagh, I., K. J. Hughes, and M. Pourkashanian. "Application of Ab Initio Quantum Mechanical Calculations to Investigate Oxidation of C-7 and C-14 Methyl Esters: An Alternative Fuel." Journal of Energy Resources Technology 133, no. 1 (2011). http://dx.doi.org/10.1115/1.4003677.

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Using the GAUSSIAN 03 (Frisch et al., 2004, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT) program, the electronic structure of the C-14 and C-7 methyl esters, C14H28O2 (methyl tridecanoate) and C7H14O2 (methyl hexanoate), was estimated. For the electronic calculations, the density functional theory at the B3LYP/6-311G(d,p) level and the complete basis set (CBS-QB3) were applied. Bond dissociation energies for C-14 and C-7 esters were evaluated and compared with those of methyl butanoate, C5H10O2. Using the KHIMERA program (2007, KHIMERA04, Version 1.1, Motorola Inc; Novoselov et

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