The cyclizations of two structurally similar 2-oxo-5-hexenyl-type radicals have been investigated by ab initio and density functional (UB3LYP/6-31+G**//UHF/6-31G* and UB3LYP/6-31G*//UB3LYP/6-31G*) calculations. The origin of apparently contradictory reports of 6-endo and 5-exo cyclizations is determined. Kinetic control favors 6-endo cyclization, while thermodynamic control gives 5-exo cyclizat...

Theoretical calculations have been performed for different possible hydrogen bonding complexes between adenine and hydrogen peroxide (AHP). The studied complexes (1-6) were cyclic ones showing two hydrogen bonds of different strength. All of the structures have been characterized at the B3LYP/6-31G(2d,p) and MP2(full)/6-31G(2d,p) levels, yielding only real frequencies (minima) at the B3LYP/6-31...

In this paper we investigate (using AM1 semi-empirical as well as HF methods at the STO-3G, 3-21G, 6-31G, 6-31G* and 6-31+G** level) the conformations, geometrical parameters, Mulliken charges, and solvation effects of the triphosphate form of AZT (AZTTP), as well as the thymidine nucleotide (dTTP) structure. Our calculated geometrical parameters and Mulliken charges, with and without solvation...

To elucidate microscopic details of proton cancer therapy (PCT), we apply the simplest-level electron nuclear dynamics (SLEND) method to H+ + (H2O)1-6 at ELab = 100 keV. These systems are computationally tractable prototypes to simulate water radiolysis reactions-i.e. the PCT processes that generate the DNA-damaging species against cancerous cells. To capture incipient bulk-water effects, ten (...

It is well-known that tris(8-hydroxyquinoline) aluminum (Alq3) complex and N,N'diphenyl-N,N'-bis(3-methylphenyl)-1,1'- diphenyl-4,4'-diamine compound (TPD) are widely used as electron transfer material (ETL) hole (HTL) in organic light emitting diode (OLED) structure, respectively. Considering the reference materials, present work, OLED performances of some cyclic aromatic structures such 4,4'a...

إ ةيرهجملا جماربلا لمشي اذهو ،ةيرورملا ةآرحلا ةاآاحم جمارب روطت يف مهاس ةيتامولعملا ايجولونكتلا يف ريبكلا مدقتلا ن ) Microscopic ( ، نلا ىلع بلطلا ةاآاحم اًضيأ لمشي نايحلأا ضعب يفو ، تاعطاقتو قرط نم اهيف امب لقنلا ةموظنم ةاآاحمب حمسيل يللآا بساحلا تاقيبطت قاطنو لق . ةيرهجملا ةيرورملا ةآرحلا ةاآاحم جمارب نيب نراقتو عجارت ةقرولا هذهو ) Microscopic ( ةيلومشلاو ) Macroscopic ( فلاتخلاا هجوأ ىلع ةزآر...

Métodos compostos adaptados ao método ONIOM foram utilizados no cálculo teórico de afinidades por próton (PA) e eletrônica (EA) para um grupo de 50 moléculas (álcoois, cetonas, radicais e alcenos). A energia eletrônica foi descrita considerando-se o escalonamento de ZPE (λ) e a correção de alto nível (HLC). O valor ótimo para λ foi obtido através dos dados de PA. Os cálculos de EA foram utiliza...

اهتفاقثو اهرخفو ةملأا ةيأ ةيوه نم أزجتي لا اءزج يرامعملا ثارتلا لكشي . ةيخيراتلا ةرامعلا رصانع نا يف اهؤانبو اهميمصت مت دق ةيملاسلإا تابلطتمل يويحو لاعف لكشب ةباجتسلاا ىلع ةرداق نوكت ثيحب يضاملا ةينيدلاو ةيسفنلاو ةيعامتجلااو ةيئيبلاو ةيداملا سانلا . رضاحلا تقولا يف نويرامعملا نوسدنهملا موقي رصانعلا ذخأب اوذخأي ام ةداعو ميمصتلا عيراشم يف اهلاخدا و ةيملاسلإا ةيخيراتلا ينابملا نم ةفلتخملا نيوكت ر...

O perfil de excitação Raman do anion esquarato, C 4 O 4 -2 , foi calculado por métodos ab initio no nível de teoria Hartree-Fock utilizando a Teoria de Resposta Linear (TRL) para seis frequências de excitação: 632,5, 514,5, 488,0, 457,9, 363,8 e 337,1 nm. Um total de cinco conjuntos de funções de base (6-31G*, 6-31+G*, cc-pVDZ, aug-cc-pVDZ e bases de Sadlej) foi investigado visando comparar o d...

A rosane type diterpenoid has been isolated from the ethyl acetate soluble fraction of Stachys parviflora. The structure elucidation was based primarily on 1Dand 2D-NMR techniques including correlation spectroscopy (COSY), heteronuclear multiple quantum coherence (HMQC), heteronuclear multiple bond correlation (HMBC), and nuclear Overhauser effect spectroscopy (NOESY). Density functional theory...