Recent progress has been made in the reductive debromination of polybrominated diphenyl ethers (PBDEs) by nanoscale zero-valent iron (nZVI). To better understand the mechanism of this reaction, seven selected BDE congeners and their anions were investigated at the density functional theory (DFT) level using four different methods, including B3LYP/6-31G(d), B3LYP/6-31+G(d), B3LYP/6-31G(d,p) and ...

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...

Magnetic data is useful in both hydrocarbon exploration and mining exploration. In hydrocarbon exploration, aeromagnetic data is an effective method for locating strike-slip faulting in magnetic basement. Also, high resolution surveys enhance delineation of both subtle basement features and intrasedimentary sources. In fact, magnetic methods has evolved from its sole use for mapping basement st...

شور : ،ينيلاب ييامزآراک هعلاطم نيا رد ۲۰ يحارج لمع ديدناك يندومزآ هب يموتكرتسيه دندش هداد ياج لرتنک و شيامزآ هورگ ود رد يفداصت روط . راتفر لوط رد يحارج زا شيپ يتخانش ينامرد ۸ ورگ یارب هسلج شيامزآ ه دوبهب عيرست ظاحل زا هورگ ود ره ،يحارج لمع زا سپ و دش هداد شزومآ رد يرتسب ياهزور دادعت ،يفرصم نكسم يوراد زود نازيم ينعي يمسج تيلاعف هب تشگزاب و ناتسراميب دندش يسررب هرمزور ياه . هداد شهوژپ ياه يرام...

Essential oils that contain large concentrations of germacrene D are typically accompanied by cadinane sesquiterpenoids. The acid-catalyzed cyclization of germacrene D to give cadinane and selinane sesquiterpenes has been computationally investigated using both density functional (B3LYP/6-31G(*)) and post Hartree-Fock (MP2/6-31G(* *)) ab initio methods. The calculated energies are in general ag...

The first total synthesis of the ramonanin family of lignan natural products is described. The short synthesis involves a 2,5-diaryl-3,4-dimethylene tetrahydrofuran intermediate, which participates in an unexpectedly facile Diels-Alder dimerization, generating all four natural products. Insights into the reactivity and stereoselectivity of the key dimerization are provided through computational...

[reaction: see text]. Dediazoniation of adeninediazonium ion, 1, forms the heteroaromatic cation, 2. Ab initio studies at the CCSD(fc)/6-31G**//MP2(full)/6-31G** level now reveal that the cyclic cation 2 is kinetically and thermodynamically unstable with respect to the pyrimidine ring-opened cation, 3. The results suggest that 4-cyano-5-isocyano-imidazole, 4, and 4,5-dicyanoimidazole, 5, might ...

کچ ی هد پ ی ش مز ی هن ه و فد : ساسا د مردنس رد نامرد ي سفنت سرتس ي ظنت نادازون داح ي سکا لدابت م ي و نژ د ي سکا ي د هدوب نبرک تسا طسوت هک کبس اـه ي ناـمرد ي فلتخم ي هلمجزا لکتورپ INSURE ماجنا م ي دوش ا اذل . ي هعلاطم ن فدهاب اقم ي هس عضو ي ت اه ي ندب ي عضو رب رمد و زاب قاط ي سفنت ت ي هـب لاتـبم سراـن نادازون ردنس د م ي سفنت سرتس ي لکتورپ اب نامرد تحت داح INSURE ماجنا درگ ...

The MM3 force field has been extended to deal with the lithium amide molecules that are widely used as efficient catalysts for stereoselective asymmetric synthesis. The MM3 force field parameters have been determined on the basis of the ab initio MP2/6-31G* and/or DFT (B3LYP/6-31G*, B3-PW91/6-31G*) geometry optimization calculations. To evaluate the electronic interactions specific to the lithi...

using different DFT methods including B3LYP/6-31G(d), VWN/6-31G(d), PBE/TZP and PBE/6-31G(d) shows that, contrary to C60 , which prefers D5d symmetry, the ground state of B80 + adopts S6 point group symmetry. A D3d structure is identified as a saddle point among the S6 minima of B80 . The distortion of D3d to S6 in B80 + is attributed to a superposition of Jahn–Teller and pseudo-Jahn–Teller eff...