Kinetic instability of sulfurous acid in the presence of ammonia and formic acid

2020 ◽  
Vol 22 (33) ◽  
pp. 18646-18654
Author(s):  
Subhasish Mallick ◽  
Amit Kumar ◽  
Pradeep Kumar
Keyword(s):  
Formic Acid ◽  
Ab Initio ◽  
Kinetic Stability ◽  
Sulfurous Acid ◽  
Kinetic Instability ◽  
High Level

In the present work, we have studied the effect of ammonia and formic acid on the kinetic stability of sulfurous acid using high level ab initio calculations.

Regular polyhedral molecules. P20 and its inclusion compounds

1998 ◽  
Vol 76 (9) ◽  
pp. 1274-1279 ◽  
Author(s):  
Lubomír Rulísek ◽  
Zdenek Havlas ◽  
Stanislav Hermánek ◽  
Jaromír Plesek
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Inclusion Compounds ◽  
Vibrational Analysis ◽  
Kinetic Stability ◽  
Stabilizing Agents ◽  
Geometrical Properties ◽  
Regular Dodecahedron ◽  
Phosphorus Clusters ◽  
High Level

Based upon the geometrical properties of regular polyhedrons, the possibility of the existence of certain polyhedral molecules composed of only one element is investigated. A very promising candidate - the regular dodecahedron - is selected as the convenient polyhedral structural pattern and phosphorus as the appropriate element. A series of high-level ab initio calculations is performed on the dodecahedral P20 molecule, including predictions of its thermodynamic and kinetic stability, natural bond orbital analysis, vibrational analysis, and inclusion of some elements into the molecular skeleton. Due to the potential stabilizing agents that may eventually form stable inclusion compounds and the estimated high kinetic stability, the question of the possible existence of P20 is answered in the positive.Key words: ab initio calculations, inclusion compounds, P20, phosphorus clusters, polyhedra.

High level ab initio investigation of the catalytic effect of water on formic acid decomposition and isomerization

2020 ◽  
Vol 22 (44) ◽  
pp. 25638-25651
Author(s):  
Mark E. Wolf ◽  
Justin M. Turney ◽  
Henry F. Schaefer
Keyword(s):  
Water Molecule ◽  
Formic Acid ◽  
Ab Initio ◽  
Catalytic Effect ◽  
Acid Decomposition ◽  
Effect Of Water ◽  
Formic Acid Decomposition ◽  
High Level

The formic acid decomposition pathways which can be catalyzed by the presence of a water molecule.

Coupling Across Bonds: Ab Initio Calculations for the Anharmonic Vibrational Resonance Dynamics of the Coupled OH and CH Chromophores in Trans Formic Acid HCOOH

2000 ◽  
Vol 214 (8) ◽  
Author(s):  
D. Luckhaus ◽  
M. Quack ◽  
M. Willeke
Keyword(s):  
Formic Acid ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Three Dimensional ◽  
Coordinate Space ◽  
Vibrational Resonance ◽  
Coupled Modes ◽  
Variational Calculations ◽  
Moller Plesset ◽  
High Level

We report high level ab initio calculations (treating correlation by second order Møller-Plesset perturbation theory, MP2) of various two-dimensional (2D), three-dimensional (3D) and four-dimensional (4D) normal coordinate subspaces of the full 12D coordinate space of trans formic acid, HCOOH. With the resulting potential and electric dipole hyper-surfaces accurate vibrational variational calculations are carried out using a discrete variable representation (DVR) for the anharmonically coupled modes. The full absorption spectra are calculated and the overtone spectra of the OH chromophore, which clearly dominates the entire absorption spectrum, are analyzed in detail with respect to their anharmonic resonance dynamics. We have investigated the OH/CH stretching coupling, which is an example for a coupling across bonds, in terms of direct and indirect coupling terms. A close resonance coupling of 5

High-Level ab Initio Calculations on the Gas-Phase Reactions between C+(2P) and Formic Acid

1999 ◽  
Vol 103 (23) ◽  
pp. 4543-4552
Author(s):  
Ana I. González ◽  
Alberto Luna ◽  
Manuel Yáñez
Keyword(s):  
Formic Acid ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Gas Phase Reactions ◽  
High Level

Configurational Assignment and Conformational Study of Methylglyoxal Bisdimethylhydrazones Derived from the 2-Ethoxypropenal Precursor

2006 ◽  
Vol 59 (3) ◽  
pp. 211 ◽  
Author(s):  
Leonid B. Krivdin ◽  
Lyudmila I. Larina ◽  
Kirill A. Chernyshev ◽  
Natalia A. Keiko
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Measurements ◽  
Conformational Study ◽  
Lone Pairs ◽  
Configurational Assignment ◽  
Out Of Plane ◽  
High Level

A configurational assignment of the isomeric methylglyoxal bisdimethylhydrazones derived from the 2-ethoxypropenal precursor has been performed based on experimental measurements and high-level ab initio calculations of 1J(C,C) and 1J(C,H) couplings. The results reveal the marked stereochemical dependence upon the orientation of the lone pairs of both nitrogen atoms in different isomers. Methylglyoxal bisdimethylhydrazone is shown to exist in a mixture of the EE and ZE isomers (ca. 75:25), both of which adopt predominant s-trans conformations with minor (up to 8°) out-of-plane deviations.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides:  Surprisingly Demanding Targets for High-Level ab Initio Procedures

2003 ◽  
Vol 107 (29) ◽  
pp. 5617-5630 ◽  
Author(s):  
Michael B. Sullivan ◽  
Mark A. Iron ◽  
Paul C. Redfern ◽  
Jan M. L. Martin ◽  
Larry A. Curtiss ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Metal Oxides ◽  
Ab Initio ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Heats Of Formation ◽  
Alkaline Earth Metal ◽  
Alkaline Earth Metal Oxides ◽  
High Level

scholarly journals Particularly strong C–H⋯π interactions between benzene and all-cis 1,2,3,4,5,6-hexafluorocyclohexane

2015 ◽  
Vol 17 (44) ◽  
pp. 29475-29478 ◽  
Author(s):  
Rodrigo A. Cormanich ◽  
Neil S. Keddie ◽  
Roberto Rittner ◽  
David O'Hagan ◽  
Michael Bühl
Keyword(s):  
Ab Initio ◽  
Interaction Energy ◽  
Benzene Molecule ◽  
Π Interactions ◽  
High Level

According to high-level ab initio results (SCS-MP2/CBS), the interaction energy between all-cis 1,2,3,4,5,6-hexafluorocyclohexane and a benzene molecule is at least −6 kcal mol−1, remarkably large for C–H⋯π interactions between hydrocarbons.

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