Accurate predictions of C–SO2R bond dissociation enthalpies using density functional theory methods

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02005g ◽

2014 ◽

Vol 16 (38) ◽

pp. 20964-20970 ◽

Author(s):

Hai-Zhu Yu ◽

Fang Fu ◽

Liang Zhang ◽

Yao Fu ◽

Zhi-Min Dang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Mechanistic Studies ◽

Functional Theory ◽

Bond Dissociation

M06-2X/6-31G(d) was found to be accurate in calculating C–S BDEs, and preliminary mechanistic studies were performed using it.

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Density Functional Theory (B3LYP) Study of Substituent Effects on O–H Bond Dissociation Enthalpies of trans-Resveratrol Derivatives and the Role of Intramolecular Hydrogen Bonds

The Journal of Organic Chemistry ◽

10.1021/jo301612a ◽

2012 ◽

Vol 77 (22) ◽

pp. 10093-10104 ◽

Author(s):

Elyas Nazarparvar ◽

Mansour Zahedi ◽

Erik Klein

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonds ◽

Density Functional ◽

Substituent Effects ◽

Functional Theory ◽

Intramolecular Hydrogen Bonds ◽

Bond Dissociation ◽

Resveratrol Derivatives ◽

Intramolecular Hydrogen

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Computation of bond dissociation energy for sulfides and disulfides with ab initio and density functional theory methods

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1997)62:3<291::aid-qua7>3.0.co;2-r ◽

1997 ◽

Vol 62 (3) ◽

pp. 291-296 ◽

Author(s):

Branko S. Jursic

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Bond Dissociation Energy ◽

Dissociation Energy ◽

Density Functional ◽

Functional Theory ◽

Bond Dissociation

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Advanced ab initio and hybrid density functional theory evaluation of the atomization energies, bond dissociation pathways, and heats of formation of the two isomers of HClO4

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00431-6 ◽

2001 ◽

Vol 546 (1-3) ◽

pp. 89-97 ◽

Author(s):

Abraham F. Jalbout ◽

Fouad N. Jalbout ◽

Hadi Y. Alkahby

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Bond Dissociation ◽

Theory Evaluation ◽

Hybrid Density Functional

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Density Functional Theory Calculations on Ni—Ligand Bond Dissociation Enthalpies

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/27/06/640-646 ◽

2014 ◽

Vol 27 (6) ◽

pp. 640-646 ◽

Author(s):

Bing Wang ◽

Yao Fu ◽

Hai-zhu Yu ◽

Jing Shi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Bond Dissociation ◽

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First Bond Dissociation Energy of M(CO)6 (M = Cr, Mo, W ) Revisited: The Performance of Density Functional Theory and the Influence of Relativistic Effects

The Journal of Physical Chemistry ◽

10.1021/j100069a011 ◽

1994 ◽

Vol 98 (18) ◽

pp. 4838-4841 ◽

Author(s):

Jian Li ◽

Georg Schreckenbach ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Bond Dissociation Energy ◽

Dissociation Energy ◽

Density Functional ◽

Relativistic Effects ◽

Functional Theory ◽

Bond Dissociation

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Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.4872036 ◽

2014 ◽

Vol 140 (18) ◽

pp. 18A542 ◽

Author(s):

Gino A. DiLabio ◽

Mohammad Koleini

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Binding Energies ◽

Functional Theory ◽

Bond Dissociation ◽

Noncovalent Binding

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Unrestricted Prescriptions for Open-Shell Singlet Diradicals: Using Economical Ab Initio and Density Functional Theory to Calculate Singlet–Triplet Gaps and Bond Dissociation Curves

The Journal of Physical Chemistry A ◽

10.1021/jp300633j ◽

2012 ◽

Vol 116 (20) ◽

pp. 4922-4929 ◽

Author(s):

Daniel H. Ess ◽

Thomas C. Cook

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Functional Theory ◽

Bond Dissociation ◽

Singlet Diradicals ◽

Dissociation Curves

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Theoretical studies on bond dissociation energies for some pyridine N-oxide biological compounds by density functional theory and CBS-4M method

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.04.032 ◽

2009 ◽

Vol 907 (1-3) ◽

pp. 126-130 ◽

Author(s):

Tang Zheng-Xin ◽

Li Xiao-Hong ◽

Zhang Xian-Zhou

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Theoretical Studies ◽

Bond Dissociation Energies ◽

Functional Theory ◽

Bond Dissociation ◽

Dissociation Energies ◽

Biological Compounds

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Accurate Prediction of IrH Bond Dissociation Enthalpies by Density Functional Theory Methods

Chinese Journal of Chemistry ◽

10.1002/cjoc.201400015 ◽

2014 ◽

Vol 32 (3) ◽

pp. 269-275 ◽

Author(s):

Yi Zhou ◽

Dingjia Liu ◽

Yao Fu ◽

Haizhu Yu ◽

Jing Shi

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Accurate Prediction ◽

Functional Theory ◽

Bond Dissociation

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Manganese-Catalyzed Ammonia Oxidation into Dinitrogen

10.26434/chemrxiv.12619376 ◽

2020 ◽

Author(s):

Hiroki Toda ◽

Kazunari Nakajima ◽

Ken Sakata ◽

Yoshiaki Nishibayashi

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Density Functional ◽

Ammonia Oxidation ◽

Nucleophilic Attack ◽

Mechanistic Studies ◽

Oxidative Conversion ◽

Functional Theory ◽

Metal Catalyzed ◽

Base metal-catalyzed oxidative conversion of ammonia into dinitrogen is a promising process to utilize ammonia as an energy carrier. In this study, we report the manganese-catalyzed ammonia oxidation under chemical and electrochemical conditions. Mechanistic studies including density functional theory (DFT) calculations suggest that a nucleophilic attack of ammonia on manganese nitrogenous complexes occurs to form a nitrogen–nitrogen bond leading to dinitrogen.<br>

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