Effect of Substituents on the Strength of N–X (X = H, F, and Cl) Bond Dissociation Energies: A High-Level Quantum Chemical Study

2011 ◽  
Vol 115 (21) ◽  
pp. 5496-5504 ◽  
Author(s):  
Robert J. O’Reilly ◽  
Amir Karton ◽  
Leo Radom
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Bond Dissociation Energies ◽  
Effect Of Substituents ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
High Level

Quantum chemical study of C–SH bond dissociation energies for some thiol compounds

2009 ◽  
Vol 909 (1-3) ◽  
pp. 9-12 ◽  
Author(s):  
Jun Zhao ◽  
Dahai Xu ◽  
Kunshi Zhang ◽  
Xinlu Cheng
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Bond Dissociation Energies ◽  
Thiol Compounds ◽  
Bond Dissociation ◽  
Dissociation Energies

A quantum chemical study of the gas-phase homolytic S–Br bond dissociation enthalpies of sulfenyl bromides

2020 ◽  
Vol 28 ◽  
pp. 100430
Author(s):  
Shuaiwei Zhu ◽  
Robert J. O'Reilly
Keyword(s):  
Gas Phase ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Bond Dissociation

Comparison of Sugar Molecule Decomposition through Glucose and Fructose: A High-Level Quantum Chemical Study

2012 ◽  
Vol 26 (2) ◽  
pp. 1344-1352 ◽  
Author(s):  
Rajeev S. Assary ◽  
Larry A. Curtiss
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
High Level

scholarly journals Enstatite (MgSiO3) and forsterite (Mg2SiO4) monomers and dimers: highly detectable infrared and radioastronomical molecular building blocks

2019 ◽  
Vol 492 (1) ◽  
pp. 276-282 ◽  
Author(s):  
E Michael Valencia ◽  
Charlie J Worth ◽  
Ryan C Fortenberry
Keyword(s):  
Small Molecules ◽  
Quantum Chemical ◽  
Spectroscopic Data ◽  
Dipole Moments ◽  
Quantum Chemical Study ◽  
Building Blocks ◽  
Chemical Study ◽  
High Energy ◽  
Molecular Building Blocks ◽  
High Level

ABSTRACT Isolated MgSiO3 and Mg2SiO4 molecules are shown here to exhibit bright infrared (IR) features that fall close to unattributed astronomical lines observed toward objects known to possess crystalline enstatite and forsterite, minerals of the same respective empirical formulae. These molecules are therefore tantalizing candidates for explaining the origin of such features. Furthermore, the C2v monomer minima of each formula set have dipole moments on the order of 10.0 D or larger making them desirable candidates for radioastronomical observation as enabled through rotational spectroscopic data further provided in this high-level CCSD(T)-F12/cc-pVTZ-F12 quantum chemical study. Astrophysical detection of these molecules could inform the build-up pathways for creating nanocrystals from small molecules in protoplanetary discs or could show the opposite in explaining the destruction of enstatite and forsterite minerals in supernovae events or other high-energy stellar processes. This work also shows that the lowest energy isomers for molecules containing the geologically necessary elements Mg and Si have oxygen bonded between any of the other heavier elements making oxygen the glue for pre-mineralogic chemistry.

Toward a Molecular Understanding of Energetics in Li–S Batteries Using Nonaqueous Electrolytes: A High-Level Quantum Chemical Study

2014 ◽  
Vol 118 (22) ◽  
pp. 11545-11558 ◽  
Author(s):  
Rajeev S. Assary ◽  
Larry A. Curtiss ◽  
Jeffrey S. Moore
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Nonaqueous Electrolytes ◽  
High Level

Assessment of quantum chemical methods for the calculation of homolytic N–F bond dissociation energies

2016 ◽  
Vol 5-6 ◽  
pp. 28-35 ◽  
Author(s):  
Nuriya Akhmetova ◽  
Laura Kaliyeva ◽  
Robert J. O'Reilly
Keyword(s):  
Quantum Chemical ◽  
Bond Dissociation Energies ◽  
Chemical Methods ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Quantum Chemical Methods

The S−H Bond Dissociation Enthalpies and Acidities of Para and Meta Substituted Thiophenols:  A Quantum Chemical Study

2003 ◽  
Vol 107 (43) ◽  
pp. 9182-9188 ◽  
Author(s):  
Asit K. Chandra ◽  
Pham-Cam Nam ◽  
Minh Tho Nguyen
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Bond Dissociation
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