Quantum chemical calculations using density functional theory at the B3LYP level of theory were carried out to investigate the reaction pathways for the addition of ethylene to WO(CH3)2(CH2) (W1). The results are compared to those of previous theoretical studies of the ethylene addition to OsO3(CH2) (Os1) and ReO2(CH3)(CH2) (Re1). The theoretically predicted reactions pathways exhibit significa...

2 ACKNOWLEDGEMENTS I am very grateful to my advisor, Dr. Mark E. Noble for his valuable help and guidance, enormous patience, and moral support throughout my studies. I also thank Dr. for helping me with my research and providing me with their valuable expertise. I extend my thanks to my friends and colleagues, Dr. The structural variations and stabilities of RSNNSR systems were studied using t...

Article history: Received 19 September 2013 In final form 23 October 2013 Available online 9 November 2013 Density functional theory methods with the B3LYP functional have been used to letter the acidity of carboxyl, O-sulfo and N-sulfo groups in six basic monomeric structural units of heparin (1-OMe DUA-2S, 1OMe GlcN-S6S, 1,4-DiOMe GlcA, 1,4-DiOMe GlcN-S3S6S, 1,4-DiOMe IdoA-2S, and 1,4-DiOMe G...

Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential v ext(~r) for varying strength of αVee(0 ≤ α ≤ 1) where α is the strength parameter and Vee is electron-electron interaction. Using this potential we explicitly calculate the energy of their positive ion and show that the ionization-potential of these systems remains unchanged with respect t...

The accurate prediction of electronic and optical properties of molecules and solids is a persistent challenge for methods based on density functional theory. We propose a generalization of dielectricdependent hybrid functionals to finite systems where the definition of the mixing fraction of exact and semilocal exchange is physically motivated, nonempirical, and system dependent. The proposed ...

The IR and NMR spectra were coupled with quantum chemical calculations in DFT approach usingthe hybrid B3LYP exchange-correlation functional to confirm the structure of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2-b][1,2,4]triazine-4,8-dione 2d.

ground state geometries have been computed using density functional theory (dft) at b3lyp/6-31g(d,p) level of theory. the excitation energies and spectroscopic parameters have been computed using long range corrected (lc) hybrid functional by time dependent density functional theory (tddft) with lc-blyp level of theory. the polarizable continuum model (pcm) has been used for evaluating bulk sol...

compound (n,n-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-hydroxybanzaldehyde and 1,2-diaminophenylene. the compound was characterized by1h nmr, infrared spectroscopy (ft-ir) data and analytical data. the geometrical parameters andenergies have been obtained from density functional theory (dft) b3lyp method and hartree-fock (hf) method with 3-21...

Compound (N,N-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-Hydroxybanzaldehyde and 1,2-diaminophenylene. The compound was characterized by1H NMR, infrared spectroscopy (FT-IR) data and analytical data. The geometrical parameters andenergies have been obtained from Density Functional Theory (DFT) B3LYP method and Hartree-Fock (HF) method with 3-21...