The catalytic asymmetric thiazolium- and triazolium-catalyzed benzoin condensations of aldehydes and ketones were studied with computational methods. Transition-state geometries were optimized by using Morokuma's IMOMO [integrated MO (molecular orbital) + MO method] variation of ONIOM (n-layered integrated molecular orbital method) with a combination of B3LYP/6-31G(d) and AM1 levels of theory, ...

The antharquinone-based chromophore of 11-hydroxyaklavinone is present in the structure of an anticancer agent, daunomycin. On the other hand, aklavinone is the parent aglycone of certain anthracycline antibiotics that possess anti-cancer activity too. The structures of aklavinone and its 11-hydroxy derivative have many -OH groups, and two keto groups which may take place in certain tautomeric ...

The different configurations (linear, zig-zag, and cyclic) of formamide dimers have been studied at the level of both Hartree–Fock (HF) and second order Møller–Plesset perturbation theory (MP2). The widely used a posteriori Boys–Bernardi “counterpoise” (CP) correction scheme has been compared with our a priori methods utilizing the “chemical Hamiltonian approach” (CHA). The appropriate interact...

The vibrational frequencies for the fundamental modes and the energies of low lying states of alanine in neutral and its zwitterionic form in gas phase have been calculated at RMP2 ab-initio level. The results so obtained have been compared with earlier theoretical calculations and experimental observations of IR and RAMAN spectrum. In the present study, it has been observed that our results ar...

Theoretical investigations of the interaction between dapivirine and the HIV-1 RT binding site have been performed by the ONIOM2 (B3LYP/6-31G (d,p): PM3) and B3LYP/6-31G (d,p) methods. The results derived from this study indicate that this inhibitor dapivirine forms two hydrogen bonds with Lys101 and exhibits strong π-π stacking or H…π interaction with Tyr181 and Tyr188. These interactions play...

يديوتامورلا لصافلما باهتلا ضيرم180 ةساردلا تلمش :جئاتنلا عافترا نأ جئاتنلا ترهظأ .)اًماع 40.49±12.19 رمعلا طسوتم( يف LDL لدعم و )55.1%(لورتسلوكلا لدعم عافترا راشتنا لدعم عافترا ينب ةيئاصحإ ةوق تاذ ةقلاع دوجو نع تفشك .)51.2%( ىلع ةولاعو .)p=0.002( CRP لا هبسن عافترا و لورتسيلوكلا طاشنو يلكلا لورتسلوكلا ينب ةيباجيإ ةقلاع دوجو انظحلا ،كلذ طاقن رخآ ضرم ةكرتشلما اًماع 28 مادختساب اهسايق تم امك ،ضرلما ...

the results of mndo, am1 and pm3 semi-empirical calculations and hf/6-31g*, mp/6-31g*, mp2/6-311+g**, and b3lyp/6-311g** and qcisd/6-31g* ab initio methods for angle strain and conjugation effects in twist-boat, boat, and half-chair geometries of (z,z,z)-cycloocta-1,3,5-triene indicate that all methods, except pm3, predict wrong ordering of the conformations.

The effect of base temperature variation on the heat transfer from unsteady state annular heat sink of cooling microelectronic device. Three types of the base temperature variation equations are taken in the present study. The Sine wave variation, Cosine wave variation & exponential variation of the base temperature. The finite element technique based on Galerkin method with axisymmetric rectan...

The conformational flexibility of the expanded porphyrins allows them to achieve different topologies with distinct aromaticities and nonlinear optical properties (NLOP). For instance, it is possible to switch between Möbius and Hückel topologies applying only small changes in the external conditions or in the structure of the ring. In this work, we evaluate the electronic and vibrational contr...