Analytic gradient of the combined conductorlike polarizable continuum model (CPCM) and time-dependent density functional theory method is derived and implemented. Due to the use of the fixed points with variable areas tessellation scheme, the excited state potential energy surfaces (PESs) are rigorously continuous and smooth. The CPCM/TD-B3LYP method is used to study an analog of the photoactiv...

in this study the hardness swct was calculated with b3lyp,hf method and 3-21g,6-31g,6-311g basis set .then it was investigated with the best method(b3lyp) and basis set(6-31g) to study the adsorption effects co2 on the hardness of swcnt with gap homo-lumo in two shape: horizontal, vertical and top-center-bridge and we also provide the effects of co2 adsorption on the electronic properties(dos) ...

The performance of the Hartree-Fock method and the three density functionals B3LYP, PBE0, and CAM-B3LYP is compared to results based on the coupled cluster singles and doubles model in predictions of the solvatochromic effects on the vertical n-->pi* and pi-->pi* electronic excitation energies of acrolein. All electronic structure methods employed the same solvent model, which is based on the c...

Full geometric optimization of tricyclo[4.2.2.02,5]deca-3,7-diene (TDD) has been done by DFT/B3LYP methods and the structure of the molecule was investigated. Cyclobuten double bond (I) of molecule is syn pyramidalized, and bicyclookten double bond (II) is also exo pyramidalized. The double bond (I) is more pyramidalized than the double bond (II) and it has higher reactivity. The TDD-Br2 system...

the thermodynamic functions such as enthalpy (h), gibbs free energy (g) and entropy (s) ofpyrazole was theoretically studied at 5 different temperatures 25, 30, 35, 40 and 45°c by usinggussian o3, software. first, the structural optimization of isolated pyrazole was done in the gas phaseby appling the density functional theory (b3lyp) level with 3-21g, 6-31g and 6-31+g(d) basissets. moreover, v...

Some of the Adamantane properties were calculated in this study. Chemical shift, free energy ofsolvation, free energy of cavity formation, Henry's law constant, and other properties ofAdamantane in dry phase, three solvents and three temperatures have been calculated with Abinitio method base on density functional theory (DFT) at B3lyp/6-31g, B31yp/6-31g*, B3lyp/6-31+g* and B3lyp/6-31++g** leve...

Abstract Optical spectroscopy (UV-vis and fluorescence spectroscopy) is sensitive to the chemical environment conformation of fluorophores therefore, serves as an ideal probe for solvent responses. Tyrosine kinase inhibitors (TKI) such AG-1478 epidermal growth factor receptor (EGFR) when containing a quinazolinamine scaffold are fluorophores. It is, however, very important benchmark density fun...

Different lipase enzymes have been tested in order to perform regioselective acetylations on the eudesmane tetrol from vulgarin. High yields (95%) of 1,12-diacetoxy derivative (4) were achieved in 1 h with Candida antarctica lipase (CAL). However, only the 12-acetyl derivative (6) was obtained in similar yield with Mucor miehei (MML) or Candida cylindracea (CCL) lipases. The enzymatic protectio...

Department of Chemistry, Thompson Rive Canada. E-mail: [email protected] Department of Chemistry, University of Gu † Electronic supplementary information ( the B3LYP functional and the IEF-PCM Calculated pKa values and their errors in 250 C/20 MPa using the B3LYP function method (Tables S2–S5, Fig. S1–S4). A Bor acid in light and heavy water (Fig. S5). pKa and errors in H2O and D2O (pKa(25 functiona...

The computation of intermolecular interaction energies via commonly used density functionals is hindered by their inaccurate inclusion of medium and long range dispersion interactions. Practical computation of inter- and intra-macrobiomolecule interaction energies, in particular, requires a fairly accurate yet not overly expensive methodology. It is also desirable to compute intermolecular ener...