Open Access. Powered by Scholars. Published by Universities.®
Biological and Chemical Physics Commons™
Open Access. Powered by Scholars. Published by Universities.®
- Discipline
- Keyword
-
- Ab initio (2)
- Ab initio calculations (2)
- Hydrogen bonding (2)
- 3-nitroformazan (1)
- Adsorption (1)
-
- Basis sets (1)
- Beckmann reaction (1)
- Bromine (1)
- Charged clusters (1)
- Chemical bonds (1)
- DFT (1)
- Density functional theory (1)
- Density functional theory calculations (1)
- Diethyl ether (1)
- Diethyl sulphide (1)
- Dimethyl ether (1)
- Dimethyl sulfide (1)
- Dynamic path bifurcation (1)
- Electron donor-acceptor complexes (1)
- Formazan (1)
- Gold (1)
- I2 (1)
- Lithium (1)
- Lithium/hydrogen bonded complexes (1)
- Molecular nitrogen (1)
- N-donors (1)
- Ruthenium cluster (1)
- Strong interactions (1)
- Surface charge (1)
- File Type
Articles 1 - 9 of 9
Full-Text Articles in Biological and Chemical Physics
Ab Initio Study Of Formazan And 3-Nitroformazan, G. Buemi, F. Zuccarello, P. Venuvanalingam, M. Ramalingam, Salai Ammal
Ab Initio Study Of Formazan And 3-Nitroformazan, G. Buemi, F. Zuccarello, P. Venuvanalingam, M. Ramalingam, Salai Ammal
Salai C. Ammal
Formazan and 3-nitroformazan have been investigated at abinitio level (MP2/6-31G** and B3LYP/6-31G**) in all their possible conformations, for studying the various possibilities of intramolecular hydrogen bonding formation. The trans-syn-s-cis (TSSC), known also asyellowform, has been found to be the most stable conformer (at least in the gas phase) in both compounds. This particular structure is strongly stabilized by a N–H···N hydrogen bridge, which gives rise to a hexatomic chelate ring, with the possibility of a proton transfer process.This closely resembles that of malondialdehyde, previously studied, in the evolution of the potential energy shape but with a greater barrier height. Various …
Modeling The Noble Metal/Tio2 (110) Interface With Hybrid Dft Functionals: A Periodic Electrostatic Embedded Cluster Model Study, Salai Ammal, Andreas Heyden
Modeling The Noble Metal/Tio2 (110) Interface With Hybrid Dft Functionals: A Periodic Electrostatic Embedded Cluster Model Study, Salai Ammal, Andreas Heyden
Salai C. Ammal
The interaction of Aun and Ptn (n=2,3) clusters with the stoichiometric and partially reduced rutile TiO2 (110) surfaces has been investigated using periodic slab and periodic electrostatic embedded cluster models. Compared to Au clusters, Pt clusters interact strongly with both stoichiometric and reduced TiO2 (110) surfaces and are able to enhance the reducibility of the TiO2 (110) surface, i.e., reduce the oxygen vacancy formation energy. The focus of this study is the effect of Hartree–Fock exchange on the description of the strength of chemical bonds at the interface of Au/Pt clusters and the TiO2 (110) surface. Hartree–Fock exchange helps describing …
Dynamic Path Bifurcation For The Beckmann Reaction: Observation And Implication, H. Yamataka, M. Sato, H. Hasegawa, Salai Ammal
Dynamic Path Bifurcation For The Beckmann Reaction: Observation And Implication, H. Yamataka, M. Sato, H. Hasegawa, Salai Ammal
Salai C. Ammal
The reaction of oximes to amides, known as the Beckmann rearrangement, may undergo fragmentation to form carbocations + nitriles instead of amides when the cations have reasonable stability. The reactions of oxime derivatives of 1-substituted-phenyl-2-propanones and 3-substituted-phenyl-2-butanones in aqueous solvents gave both rearrangement and fragmentation products, the ratio of which was dependent on substituents. Transition state (TS) optimizations and intrinsic reaction coordinate (IRC) calculations for the reaction of 1-phenyl-2-propanone oximes showed that there is a single TS for each substituted compound. The IRC path from the TS either led to a rearrangement product or a fragmentation product depending on the …
Density Functional Theory Calculations Of Molecular Nitrogen On A Ruthenium Cluster, K. Shrivastavaa, Salai Ammal, H. Tsuruya, S. Takami, A. Endou, M. Kubo, K. Teraishi, A. Miyamoto, A. Ozaki
Density Functional Theory Calculations Of Molecular Nitrogen On A Ruthenium Cluster, K. Shrivastavaa, Salai Ammal, H. Tsuruya, S. Takami, A. Endou, M. Kubo, K. Teraishi, A. Miyamoto, A. Ozaki
Salai C. Ammal
No abstract provided.
Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Ammal, P. Venuvanalingam
Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Ammal, P. Venuvanalingam
Salai C. Ammal
Ab initio and DFT computations have been carried out on LiF and HF complexes of a set of n-donors viz. trimethylamine, dimethyl ether and dimethyl sulfide with a 6-31++G(d,p) basis set. The effect of correlation has been included with MP2, MP4 and DFT calculations. NBO analyses of the wavefunctions have been performed to examine the intermolecular interaction at the orbital level. Calculations reveal that these donors form strong n→σ* complexes and computed binding energies of the (CH3)2O···HF complex agree very well with the experimental binding energies from IR spectroscopy. LiF forms stronger complexes than HF, …
Π-Systems As Lithium/Hydrogen Bond Acceptors: Some Theoretical Observations, Salai Ammal, P. Venuvanalingam
Π-Systems As Lithium/Hydrogen Bond Acceptors: Some Theoretical Observations, Salai Ammal, P. Venuvanalingam
Salai C. Ammal
Ab initio calculations at the Hartree–Fock and correlated levels and density functional theory calculations have been performed with 6-31++G(d,p) and 6-311++G(d,p)basis sets on LiF and HF complexes of benzene, ethylene, and acetylene. Complex binding energies have been corrected for basis set superposition error, and zero point energy corrections have been done on Hartree–Fock binding energies. Computed results indicate that the complexes exist in different conformations and among them those with π-lithium and π-hydrogen bonds are the most stable. π-lithium bonds are stronger than π-hydrogen bonds. The computed binding energies and geometry of HF complexes correlate well with the available experimental …
Electron Donor-Acceptor Complexes Of I2 With Diethyl Ether And Diethyl Sulphide. An Ab Initio Mo Study, Salai Ammal, S. Ananthavel, J. Chandrasekhar, P. Venuvanalingam, M. Hegde
Electron Donor-Acceptor Complexes Of I2 With Diethyl Ether And Diethyl Sulphide. An Ab Initio Mo Study, Salai Ammal, S. Ananthavel, J. Chandrasekhar, P. Venuvanalingam, M. Hegde
Salai C. Ammal
No abstract provided.
Lithium Bonding Interaction In H2Cy⋯Lif (Y=O,S) Complexes: A Theoretical Probe, Salai Cheettu Ammal, P. Venuvanalingam, S. Pal
Lithium Bonding Interaction In H2Cy⋯Lif (Y=O,S) Complexes: A Theoretical Probe, Salai Cheettu Ammal, P. Venuvanalingam, S. Pal
Salai C. Ammal
Ab initio calculations at 6-31++G(d,p) level have been done on H2CY⋯LiF (Y=O,S) complexes choosing ten possible orientations in each complex. The effect of correlation on complex binding energies has been studied via single point MP2 (full) calculations done on 6-31++G(d,p) geometry. Binding energies have been corrected for basis set superposition error. Frequency calculations confirm that H2CO⋯LiF and H2CS⋯LiF complexes have three and two stable forms, respectively. The most stable form in each complex has been found to have a strong lithium bonding interaction and a secondary hydrogen bondinginteraction. NBO analysis has revealed that in this form oxygen donates nσ lone …
Ultraviolet Photoelectron Spectroscopy Of Complexes Of Bromine With N-Donors In The Vapor Phase, S. Ananthavel, Salai Ammal, P. Venuvanalingam, J. Chandrasekhar, M. Hegde
Ultraviolet Photoelectron Spectroscopy Of Complexes Of Bromine With N-Donors In The Vapor Phase, S. Ananthavel, Salai Ammal, P. Venuvanalingam, J. Chandrasekhar, M. Hegde
Salai C. Ammal
No abstract provided.