Highly correlated ab initio study of the far infrared spectra of methyl acetate.

AB Initio Calculations of NMR Spectra for H20114C9N4 As A New Nanosemiconductor Molecule

BCN compounds have been researched theoretically and experimentally widely. In this paper, weintroduce the theoretical prediction of ternary B-C-N compounds. NMR spectroscopy was employedextensively to study these ternary nanostructures. We discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for H20134C9N4 structuredetermination. We calcul...

AB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor

In recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPan...

Kinetic Study, Modeling and Simulation of Homogeneous Rhodium-Catalyzed Methanol arbonylation to Acetic Acid

Thermodynamic restrictions and simultaneous effects of operational conditions on the homogeneous rhodium-catalyzed carbonylation of methanol are studied in this line of research. It is shown that the general NRTL-Virial model can be appropriated to study thermodynamics of the carbonylation. It is obtained that the reaction is kinetically and thermodynamically reasonable at temperatures abov...

An ab initio structural and spectroscopic study of acetone—An analysis of the far infrared torsional spectra of acetoneh6 and d6

Ab initio and DFT studies on tautomerism of 5-methyl cytosine in gaseous phase

Ab initio and DFT methods have been used to study the seven tautomeric forms of 5-methylcytosine molecule.The related tautomer in gas phase have been studied at HF/6-31G, HF/6-31G* and B3LYP/6-31G* levels oftheory. The structures,enthalpies,entropies,Gibbs free energies,relative tautomerization energies of tautomersand tautomeric equilibrium constants were compared and analyzed along with full ...